difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine

C24H26F3N5O3 — CID 144735998

IUPACdifluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C=O)c(-c3ccc(F)cc3)nn21.CN.OC(F)F
InChIInChI=1S/C22H19FN4O2.CH2F2O.CH5N/c1-2-20(29)25-18-6-4-3-5-16(18)19-11-12-24-22-17(13-28)21(26-27(19)22)14-7-9-15(23)10-8-14;2-1(3)4;1-2/h2-10,13,19,24H,1,11-12H2,(H,25,29);1,4H;2H2,1H3
InChIKeyKUKBOEBPGHAJQC-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.81
Rot. Bonds5

About difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine

difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine (PubChem CID 144735998) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine.

Molecular Properties

Compound Namedifluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine
PubChem CID144735998
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Namedifluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C=O)c(-c3ccc(F)cc3)nn21.CN.OC(F)F
InChIInChI=1S/C22H19FN4O2.CH2F2O.CH5N/c1-2-20(29)25-18-6-4-3-5-16(18)19-11-12-24-22-17(13-28)21(26-27(19)22)14-7-9-15(23)10-8-14;2-1(3)4;1-2/h2-10,13,19,24H,1,11-12H2,(H,25,29);1,4H;2H2,1H3
InChIKeyKUKBOEBPGHAJQC-UHFFFAOYSA-N
XLogP3.81
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983709
(7S)-2-(4-phenylmethoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228132
2-(3,5-dimethoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171355037
7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983712
2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal
CID 144736249
N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine
CID 144736205
2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159200475
2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 144736070
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128
7-(2-aminophenyl)-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137032437
7-[2-(methylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144736035
2-(3-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159974618

Frequently Asked Questions

What is the IUPAC name of difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine?
The IUPAC name of difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine (CID 144735998) is difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine.
What is the SMILES notation for difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine?
The canonical SMILES for difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine is C=CC(=O)Nc1ccccc1C1CCNc2c(C=O)c(-c3ccc(F)cc3)nn21.CN.OC(F)F.
What is the InChIKey of difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine?
The InChIKey is KUKBOEBPGHAJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2.CH2F2O.CH5N/c1-2-20(29)25-18-6-4-3-5-16(18)19-11-12-24-22-17(13-28)21(26-27(19)22)14-7-9-15(23)10-8-14;2-1(3)4;1-2/h2-10,13,19,24H,1,11-12H2,(H,25,29);1,4H;2H2,1H3.
What are the key properties of difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine?
difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine has a molecular weight of 489.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine is sourced from PubChem (CID 144735998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).