N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H21ClN4O2 — CID 4526205

IUPACN-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3Cl)c(C)nc12
InChIInChI=1S/C19H21ClN4O2/c1-3-4-9-21-18(25)15-11-22-24-17(15)23-12(2)14(19(24)26)10-13-7-5-6-8-16(13)20/h5-8,11,22H,3-4,9-10H2,1-2H3,(H,21,25)
InChIKeyNLIVJZRYMSWRBA-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.11
Rot. Bonds6

About N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4526205) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4526205
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC NameN-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3Cl)c(C)nc12
InChIInChI=1S/C19H21ClN4O2/c1-3-4-9-21-18(25)15-11-22-24-17(15)23-12(2)14(19(24)26)10-13-7-5-6-8-16(13)20/h5-8,11,22H,3-4,9-10H2,1-2H3,(H,21,25)
InChIKeyNLIVJZRYMSWRBA-UHFFFAOYSA-N
XLogP3.11
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4526205) is N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3Cl)c(C)nc12.
What is the InChIKey of N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NLIVJZRYMSWRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-3-4-9-21-18(25)15-11-22-24-17(15)23-12(2)14(19(24)26)10-13-7-5-6-8-16(13)20/h5-8,11,22H,3-4,9-10H2,1-2H3,(H,21,25).
What are the key properties of N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 372.86 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4526205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).