N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide

C23H18ClN7O2 — CID 136603986

IUPACN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C23H18ClN7O2/c1-13-5-3-6-15(9-13)21(32)26-19-10-14(2)29-31(19)23-27-20-18(22(33)28-23)12-25-30(20)17-8-4-7-16(24)11-17/h3-12H,1-2H3,(H,26,32)(H,27,28,33)
InChIKeyKXMKBJZGURHASV-UHFFFAOYSA-N
MW459.90 g/mol
LogP3.82
Rot. Bonds4

About N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide (PubChem CID 136603986) has the molecular formula C23H18ClN7O2 and a molecular weight of 459.90 g/mol. Its IUPAC name is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
PubChem CID136603986
Molecular FormulaC23H18ClN7O2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC NameN-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C23H18ClN7O2/c1-13-5-3-6-15(9-13)21(32)26-19-10-14(2)29-31(19)23-27-20-18(22(33)28-23)12-25-30(20)17-8-4-7-16(24)11-17/h3-12H,1-2H3,(H,26,32)(H,27,28,33)
InChIKeyKXMKBJZGURHASV-UHFFFAOYSA-N
XLogP3.82
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 136604000
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630610
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-ethylsulfanylbenzamide
CID 136604083
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 135880920
3,4-difluoro-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]benzamide
CID 135908820
(Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 136604032
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 135880922
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-1-carboxamide
CID 136603925
5-chloro-2-methoxy-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603914

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide?
The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide (CID 136603986) is N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)c1.
What is the InChIKey of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide?
The InChIKey is KXMKBJZGURHASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2/c1-13-5-3-6-15(9-13)21(32)26-19-10-14(2)29-31(19)23-27-20-18(22(33)28-23)12-25-30(20)17-8-4-7-16(24)11-17/h3-12H,1-2H3,(H,26,32)(H,27,28,33).
What are the key properties of N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide?
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide has a molecular weight of 459.90 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide is sourced from PubChem (CID 136603986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).