5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C16H10ClF6N5O — CID 58812716

IUPAC5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F
InChIInChI=1S/C16H10ClF6N5O/c1-7(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/h2-7,26H,1H3
InChIKeyZVNICGWREWZSFI-UHFFFAOYSA-N
MW437.73 g/mol
LogP4.64
Rot. Bonds4

About 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 58812716) has the molecular formula C16H10ClF6N5O and a molecular weight of 437.73 g/mol. Its IUPAC name is 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID58812716
Molecular FormulaC16H10ClF6N5O
Molecular Weight437.73 g/mol
Exact Mass437.05
IUPAC Name5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F
InChIInChI=1S/C16H10ClF6N5O/c1-7(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/h2-7,26H,1H3
InChIKeyZVNICGWREWZSFI-UHFFFAOYSA-N
XLogP4.64
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 58812716) is 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CC(Nc1c(-c2ncccc2C(F)(F)F)c(Cl)nc2c(C=O)cnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is ZVNICGWREWZSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N5O/c1-7(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/h2-7,26H,1H3.
What are the key properties of 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 437.73 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 58812716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).