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

C19H18ClN7O2 — CID 136604093

IUPACN-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
SMILESCCCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C19H18ClN7O2/c1-3-4-16(28)22-15-9-11(2)25-27(15)19-23-17-14(18(29)24-19)10-21-26(17)13-7-5-12(20)6-8-13/h5-10H,3-4H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyKDMASYYCXCEEEH-UHFFFAOYSA-N
MW411.85 g/mol
LogP2.99
Rot. Bonds5

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

N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide (PubChem CID 136604093) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
PubChem CID136604093
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC NameN-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide
SMILESCCCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C19H18ClN7O2/c1-3-4-16(28)22-15-9-11(2)25-27(15)19-23-17-14(18(29)24-19)10-21-26(17)13-7-5-12(20)6-8-13/h5-10H,3-4H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyKDMASYYCXCEEEH-UHFFFAOYSA-N
XLogP2.99
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 136604098
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 136604165
(Z)-N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]but-2-enamide
CID 136604106
ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 136604319
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-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 136630533
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-phenoxyacetamide
CID 135880839
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide
CID 136604194
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
2-cyclohexyl-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]acetamide
CID 136630526
ethyl N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]carbamate
CID 136604539
2-(4-ethoxyphenyl)-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136603930

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide?
The IUPAC name of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide (CID 136604093) is N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide.
What is the SMILES notation for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide?
The canonical SMILES for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide is CCCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide?
The InChIKey is KDMASYYCXCEEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c1-3-4-16(28)22-15-9-11(2)25-27(15)19-23-17-14(18(29)24-19)10-21-26(17)13-7-5-12(20)6-8-13/h5-10H,3-4H2,1-2H3,(H,22,28)(H,23,24,29).
What are the key properties of N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide?
N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide has a molecular weight of 411.85 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]butanamide is sourced from PubChem (CID 136604093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).