3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C13H10ClFN6O — CID 59460779

IUPAC3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESNc1n[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C13H10ClFN6O/c14-7-3-6(1-2-8(7)15)4-17-13(22)11-9-10(18-5-19-11)12(16)21-20-9/h1-3,5H,4H2,(H,17,22)(H3,16,20,21)
InChIKeyHJPLVSWGOYGOJM-UHFFFAOYSA-N
MW320.72 g/mol
LogP1.66
Rot. Bonds3

About 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59460779) has the molecular formula C13H10ClFN6O and a molecular weight of 320.72 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59460779
Molecular FormulaC13H10ClFN6O
Molecular Weight320.72 g/mol
Exact Mass320.06
IUPAC Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESNc1n[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C13H10ClFN6O/c14-7-3-6(1-2-8(7)15)4-17-13(22)11-9-10(18-5-19-11)12(16)21-20-9/h1-3,5H,4H2,(H,17,22)(H3,16,20,21)
InChIKeyHJPLVSWGOYGOJM-UHFFFAOYSA-N
XLogP1.66
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59460779) is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is Nc1n[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is HJPLVSWGOYGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN6O/c14-7-3-6(1-2-8(7)15)4-17-13(22)11-9-10(18-5-19-11)12(16)21-20-9/h1-3,5H,4H2,(H,17,22)(H3,16,20,21).
What are the key properties of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 320.72 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).