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

C23H18ClN7O3 — CID 136630610

IUPAC3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(-n3nc(C)cc3NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C23H18ClN7O3/c1-13-10-19(26-21(32)14-6-5-7-15(24)11-14)31(29-13)23-27-20-16(22(33)28-23)12-25-30(20)17-8-3-4-9-18(17)34-2/h3-12H,1-2H3,(H,26,32)(H,27,28,33)
InChIKeyQNJCMMUPVDXUDS-UHFFFAOYSA-N
MW475.90 g/mol
LogP3.52
Rot. Bonds5

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

3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 136630610) has the molecular formula C23H18ClN7O3 and a molecular weight of 475.90 g/mol. Its IUPAC name is 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
PubChem CID136630610
Molecular FormulaC23H18ClN7O3
Molecular Weight475.90 g/mol
Exact Mass475.12
IUPAC Name3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(-n3nc(C)cc3NC(=O)c3cccc(Cl)c3)nc21
InChIInChI=1S/C23H18ClN7O3/c1-13-10-19(26-21(32)14-6-5-7-15(24)11-14)31(29-13)23-27-20-16(22(33)28-23)12-25-30(20)17-8-3-4-9-18(17)34-2/h3-12H,1-2H3,(H,26,32)(H,27,28,33)
InChIKeyQNJCMMUPVDXUDS-UHFFFAOYSA-N
XLogP3.52
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 136603986
N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 136604000
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-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 136630593
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
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-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604364
2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630562
(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-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604664
N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-2-carboxamide
CID 136604276
N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 136630558

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (CID 136630610) is 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is COc1ccccc1-n1ncc2c(=O)[nH]c(-n3nc(C)cc3NC(=O)c3cccc(Cl)c3)nc21.
What is the InChIKey of 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is QNJCMMUPVDXUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O3/c1-13-10-19(26-21(32)14-6-5-7-15(24)11-14)31(29-13)23-27-20-16(22(33)28-23)12-25-30(20)17-8-3-4-9-18(17)34-2/h3-12H,1-2H3,(H,26,32)(H,27,28,33).
What are the key properties of 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 475.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 136630610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).