N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C30H35N5O4 — CID 163264400

IUPACN-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCN(CCC)C(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c(C)c1
InChIInChI=1S/C30H35N5O4/c1-6-8-16-34(15-7-2)30(37)22-9-11-23(20(3)17-22)32-29(36)24-19-28-31-14-13-25(35(28)33-24)21-10-12-26(38-4)27(18-21)39-5/h9-14,17-19H,6-8,15-16H2,1-5H3,(H,32,36)
InChIKeyQMCZTTQIKBEKQU-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.63
Rot. Bonds11

About N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 163264400) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID163264400
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC NameN-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCN(CCC)C(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c(C)c1
InChIInChI=1S/C30H35N5O4/c1-6-8-16-34(15-7-2)30(37)22-9-11-23(20(3)17-22)32-29(36)24-19-28-31-14-13-25(35(28)33-24)21-10-12-26(38-4)27(18-21)39-5/h9-14,17-19H,6-8,15-16H2,1-5H3,(H,32,36)
InChIKeyQMCZTTQIKBEKQU-UHFFFAOYSA-N
XLogP5.63
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 163264400) is N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCCCN(CCC)C(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c(C)c1.
What is the InChIKey of N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QMCZTTQIKBEKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-6-8-16-34(15-7-2)30(37)22-9-11-23(20(3)17-22)32-29(36)24-19-28-31-14-13-25(35(28)33-24)21-10-12-26(38-4)27(18-21)39-5/h9-14,17-19H,6-8,15-16H2,1-5H3,(H,32,36).
What are the key properties of N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl(propyl)carbamoyl]-2-methylphenyl]-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 163264400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).