3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C29H25ClFN7O — CID 58628629

IUPAC3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1cc(Nc2ccc(F)cc2)n2ncc(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C29H25ClFN7O/c30-20-5-3-4-19(16-20)23-18-33-38-27(34-22-10-8-21(31)9-11-22)17-25(35-28(23)38)29(39)36-24-6-1-2-7-26(24)37-14-12-32-13-15-37/h1-11,16-18,32,34H,12-15H2,(H,36,39)
InChIKeyNIKYDMPPUIVUBH-UHFFFAOYSA-N
MW542.02 g/mol
LogP5.59
Rot. Bonds6

About 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628629) has the molecular formula C29H25ClFN7O and a molecular weight of 542.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID58628629
Molecular FormulaC29H25ClFN7O
Molecular Weight542.02 g/mol
Exact Mass541.18
IUPAC Name3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1cc(Nc2ccc(F)cc2)n2ncc(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C29H25ClFN7O/c30-20-5-3-4-19(16-20)23-18-33-38-27(34-22-10-8-21(31)9-11-22)17-25(35-28(23)38)29(39)36-24-6-1-2-7-26(24)37-14-12-32-13-15-37/h1-11,16-18,32,34H,12-15H2,(H,36,39)
InChIKeyNIKYDMPPUIVUBH-UHFFFAOYSA-N
XLogP5.59
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-chlorophenyl)-7-morpholin-4-yl-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628755
3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628437
3-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628583
3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628524
N-(2-piperazin-1-ylphenyl)-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628849
3-(3-fluorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628646
3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628701
3-(3-chlorophenyl)-N-[2-(3-piperazin-1-ylpropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;dihydrochloride
CID 162329103
N-(3-chlorophenyl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 46299143
3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628579
tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate
CID 76842889
3-(3-aminophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628472

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628629) is 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1cc(Nc2ccc(F)cc2)n2ncc(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is NIKYDMPPUIVUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O/c30-20-5-3-4-19(16-20)23-18-33-38-27(34-22-10-8-21(31)9-11-22)17-25(35-28(23)38)29(39)36-24-6-1-2-7-26(24)37-14-12-32-13-15-37/h1-11,16-18,32,34H,12-15H2,(H,36,39).
What are the key properties of 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 542.02 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).