N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H27N7O — CID 66556117

IUPACN-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(CN4CCCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H27N7O/c1-20-5-11-23(12-6-20)35-26(31-28(36)24-18-30-34-16-4-13-29-27(24)34)17-25(32-35)22-9-7-21(8-10-22)19-33-14-2-3-15-33/h4-13,16-18H,2-3,14-15,19H2,1H3,(H,31,36)
InChIKeyYKVNSTYKMYBHMY-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.74
Rot. Bonds6

About N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66556117) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66556117
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC NameN-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(CN4CCCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H27N7O/c1-20-5-11-23(12-6-20)35-26(31-28(36)24-18-30-34-16-4-13-29-27(24)34)17-25(32-35)22-9-7-21(8-10-22)19-33-14-2-3-15-33/h4-13,16-18H,2-3,14-15,19H2,1H3,(H,31,36)
InChIKeyYKVNSTYKMYBHMY-UHFFFAOYSA-N
XLogP4.74
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66556117) is N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(-c3ccc(CN4CCCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YKVNSTYKMYBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-20-5-11-23(12-6-20)35-26(31-28(36)24-18-30-34-16-4-13-29-27(24)34)17-25(32-35)22-9-7-21(8-10-22)19-33-14-2-3-15-33/h4-13,16-18H,2-3,14-15,19H2,1H3,(H,31,36).
What are the key properties of N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66556117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).