5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride

C34H29Cl3F12N12O3 — CID 172957274

IUPAC5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride
SMILESCC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F.CO/N=C\c1cnn2c(NC(C)C(F)(F)F)c(-c3ncccc3C(F)(F)F)c(Cl)nc12.CON.Cl
InChIInChI=1S/C17H13ClF6N6O.C16H10ClF6N5O.CH5NO.ClH/c1-8(16(19,20)21)28-15-11(12-10(17(22,23)24)4-3-5-25-12)13(18)29-14-9(7-27-31-2)6-26-30(14)15;1-7(15(18,19)20)26-14-10(11-9(16(21,22)23)3-2-4-24-11)12(17)27-13-8(6-29)5-25-28(13)14;1-3-2;/h3-8,28H,1-2H3;2-7,26H,1H3;2H2,1H3;1H/b27-7-;;;
InChIKeyAAMONBBULYOLHU-BLFBKJAESA-N
MW988.02 g/mol
LogP9.37
Rot. Bonds9

About 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride

5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride (PubChem CID 172957274) has the molecular formula C34H29Cl3F12N12O3 and a molecular weight of 988.02 g/mol. Its IUPAC name is 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride
PubChem CID172957274
Molecular FormulaC34H29Cl3F12N12O3
Molecular Weight988.02 g/mol
Exact Mass986.14
IUPAC Name5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride
SMILESCC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F.CO/N=C\c1cnn2c(NC(C)C(F)(F)F)c(-c3ncccc3C(F)(F)F)c(Cl)nc12.CON.Cl
InChIInChI=1S/C17H13ClF6N6O.C16H10ClF6N5O.CH5NO.ClH/c1-8(16(19,20)21)28-15-11(12-10(17(22,23)24)4-3-5-25-12)13(18)29-14-9(7-27-31-2)6-26-30(14)15;1-7(15(18,19)20)26-14-10(11-9(16(21,22)23)3-2-4-24-11)12(17)27-13-8(6-29)5-25-28(13)14;1-3-2;/h3-8,28H,1-2H3;2-7,26H,1H3;2H2,1H3;1H/b27-7-;;;
InChIKeyAAMONBBULYOLHU-BLFBKJAESA-N
XLogP9.37
TPSA184.13 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.02
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride with MolForge

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Related Compounds

[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 119098962
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449637
N-[1-(5-methyl-2-pyridinyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328136
N-[3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328946
N-[2-(5-methylpyridin-2-yl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328978
Ethyl 4-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 68357949
N-[3-[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272130
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 164032805
5-(5-Chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441517
US10065963, Example 184
CID 129097457
US10065963, Example 59
CID 129097586
US10065963, Example 185
CID 129097915

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride?
The IUPAC name of 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride (CID 172957274) is 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride.
What is the SMILES notation for 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride?
The canonical SMILES for 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride is CC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F.CO/N=C\c1cnn2c(NC(C)C(F)(F)F)c(-c3ncccc3C(F)(F)F)c(Cl)nc12.CON.Cl.
What is the InChIKey of 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride?
The InChIKey is AAMONBBULYOLHU-BLFBKJAESA-N. The full InChI is InChI=1S/C17H13ClF6N6O.C16H10ClF6N5O.CH5NO.ClH/c1-8(16(19,20)21)28-15-11(12-10(17(22,23)24)4-3-5-25-12)13(18)29-14-9(7-27-31-2)6-26-30(14)15;1-7(15(18,19)20)26-14-10(11-9(16(21,22)23)3-2-4-24-11)12(17)27-13-8(6-29)5-25-28(13)14;1-3-2;/h3-8,28H,1-2H3;2-7,26H,1H3;2H2,1H3;1H/b27-7-;;;.
What are the key properties of 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride?
5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride has a molecular weight of 988.02 g/mol, XLogP of 9.37, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(Z)-methoxyiminomethyl]-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;O-methylhydroxylamine;hydrochloride is sourced from PubChem (CID 172957274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).