3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide

C18H15ClFN7O — CID 41242168

IUPAC3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCCl)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15ClFN7O/c1-11-8-15(24-16(28)6-7-19)27(25-11)18-14-9-23-26(17(14)21-10-22-18)13-4-2-12(20)3-5-13/h2-5,8-10H,6-7H2,1H3,(H,24,28)
InChIKeyBBQPNXPBKLRPEM-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide

3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide (PubChem CID 41242168) has the molecular formula C18H15ClFN7O and a molecular weight of 399.82 g/mol. Its IUPAC name is 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
PubChem CID41242168
Molecular FormulaC18H15ClFN7O
Molecular Weight399.82 g/mol
Exact Mass399.10
IUPAC Name3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCCl)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15ClFN7O/c1-11-8-15(24-16(28)6-7-19)27(25-11)18-14-9-23-26(17(14)21-10-22-18)13-4-2-12(20)3-5-13/h2-5,8-10H,6-7H2,1H3,(H,24,28)
InChIKeyBBQPNXPBKLRPEM-UHFFFAOYSA-N
XLogP3.02
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 18570123
4-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]butanamide
CID 41241884
4-fluoro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
CID 16801770
2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 44907684
2-cyclopentyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide
CID 18570135
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 18570175
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(4-phenylphenyl)acetamide
CID 41242223
N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]pentanamide
CID 18570076
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18570173
N-[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 18570073
N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-phenylacetamide
CID 44907616
(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
CID 41165407

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide (CID 41242168) is 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide is Cc1cc(NC(=O)CCCl)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1.
What is the InChIKey of 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
The InChIKey is BBQPNXPBKLRPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O/c1-11-8-15(24-16(28)6-7-19)27(25-11)18-14-9-23-26(17(14)21-10-22-18)13-4-2-12(20)3-5-13/h2-5,8-10H,6-7H2,1H3,(H,24,28).
What are the key properties of 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide has a molecular weight of 399.82 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 41242168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).