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

C18H15ClFN7O — CID 44907684

IUPAC2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)C(C)Cl)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15ClFN7O/c1-10-7-15(24-18(28)11(2)19)27(25-10)17-14-8-23-26(16(14)21-9-22-17)13-5-3-12(20)4-6-13/h3-9,11H,1-2H3,(H,24,28)
InChIKeyDNINGEOHFHHUKO-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.01
Rot. Bonds4

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

2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide (PubChem CID 44907684) has the molecular formula C18H15ClFN7O and a molecular weight of 399.82 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
PubChem CID44907684
Molecular FormulaC18H15ClFN7O
Molecular Weight399.82 g/mol
Exact Mass399.10
IUPAC Name2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)C(C)Cl)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15ClFN7O/c1-10-7-15(24-18(28)11(2)19)27(25-10)17-14-8-23-26(16(14)21-9-22-17)13-5-3-12(20)4-6-13/h3-9,11H,1-2H3,(H,24,28)
InChIKeyDNINGEOHFHHUKO-UHFFFAOYSA-N
XLogP3.01
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.01
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

4-fluoro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
CID 16801770
3-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 41242168
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide
CID 18570123
(2R)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-phenylbutanamide
CID 41165407
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-phenylprop-2-enamide
CID 71962195
2-cyclopentyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]acetamide
CID 18570135
(2S)-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-phenoxypropanamide
CID 41165397
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-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 18570175
2-ethylsulfanyl-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]benzamide
CID 18570195
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-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide
CID 41242208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide (CID 44907684) is 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide is Cc1cc(NC(=O)C(C)Cl)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1.
What is the InChIKey of 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
The InChIKey is DNINGEOHFHHUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O/c1-10-7-15(24-18(28)11(2)19)27(25-10)17-14-8-23-26(16(14)21-9-22-17)13-5-3-12(20)4-6-13/h3-9,11H,1-2H3,(H,24,28).
What are the key properties of 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide?
2-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 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 44907684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).