N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H17ClFN9O — CID 59461897

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccc(-c4ncn[nH]4)cc3)n[nH]c12
InChIInChI=1S/C22H17ClFN9O/c23-15-7-13(3-6-16(15)24)9-26-22(34)19-17-18(27-10-28-19)21(33-31-17)25-8-12-1-4-14(5-2-12)20-29-11-30-32-20/h1-7,10-11H,8-9H2,(H,26,34)(H2,25,31,33)(H,29,30,32)
InChIKeyDJFTUDYUGBXVLH-UHFFFAOYSA-N
MW477.89 g/mol
LogP3.47
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461897) has the molecular formula C22H17ClFN9O and a molecular weight of 477.89 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59461897
Molecular FormulaC22H17ClFN9O
Molecular Weight477.89 g/mol
Exact Mass477.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccc(-c4ncn[nH]4)cc3)n[nH]c12
InChIInChI=1S/C22H17ClFN9O/c23-15-7-13(3-6-16(15)24)9-26-22(34)19-17-18(27-10-28-19)21(33-31-17)25-8-12-1-4-14(5-2-12)20-29-11-30-32-20/h1-7,10-11H,8-9H2,(H,26,34)(H2,25,31,33)(H,29,30,32)
InChIKeyDJFTUDYUGBXVLH-UHFFFAOYSA-N
XLogP3.47
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461416
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[2-(3-methoxyphenyl)acetyl]amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91404511
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 90902696
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
N-[(3-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 71824661
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 161045231
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461897) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccc(-c4ncn[nH]4)cc3)n[nH]c12.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is DJFTUDYUGBXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN9O/c23-15-7-13(3-6-16(15)24)9-26-22(34)19-17-18(27-10-28-19)21(33-31-17)25-8-12-1-4-14(5-2-12)20-29-11-30-32-20/h1-7,10-11H,8-9H2,(H,26,34)(H2,25,31,33)(H,29,30,32).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 477.89 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).