N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C30H37ClN4O3 — CID 44570050

IUPACN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C30H37ClN4O3/c1-4-6-16-33(17-7-5-2)30(38)28-27(31)21(3)35(32-28)26-15-11-10-14-25(26)29(37)34-19-23-13-9-8-12-22(23)18-24(34)20-36/h8-15,24,36H,4-7,16-20H2,1-3H3/t24-/m0/s1
InChIKeyCAKOCBPHBFPMRS-DEOSSOPVSA-N
MW537.10 g/mol
LogP5.44
Rot. Bonds10

About N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 44570050) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID44570050
Molecular FormulaC30H37ClN4O3
Molecular Weight537.10 g/mol
Exact Mass536.26
IUPAC NameN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C30H37ClN4O3/c1-4-6-16-33(17-7-5-2)30(38)28-27(31)21(3)35(32-28)26-15-11-10-14-25(26)29(37)34-19-23-13-9-8-12-22(23)18-24(34)20-36/h8-15,24,36H,4-7,16-20H2,1-3H3/t24-/m0/s1
InChIKeyCAKOCBPHBFPMRS-DEOSSOPVSA-N
XLogP5.44
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 44570050) is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is CAKOCBPHBFPMRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c1-4-6-16-33(17-7-5-2)30(38)28-27(31)21(3)35(32-28)26-15-11-10-14-25(26)29(37)34-19-23-13-9-8-12-22(23)18-24(34)20-36/h8-15,24,36H,4-7,16-20H2,1-3H3/t24-/m0/s1.
What are the key properties of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 537.10 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).