N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide

C30H37Cl2N5O — CID 44536598

IUPACN-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H37Cl2N5O/c1-34(21-23-8-3-2-4-9-23)30(38)29-26(24-10-11-27(31)28(32)20-24)22-37(33-29)17-7-14-35-18-12-25(13-19-35)36-15-5-6-16-36/h2-4,8-11,20,22,25H,5-7,12-19,21H2,1H3
InChIKeyURELRJZGFLTICO-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.08
Rot. Bonds9

About N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide

N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide (PubChem CID 44536598) has the molecular formula C30H37Cl2N5O and a molecular weight of 554.57 g/mol. Its IUPAC name is N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
PubChem CID44536598
Molecular FormulaC30H37Cl2N5O
Molecular Weight554.57 g/mol
Exact Mass553.24
IUPAC NameN-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H37Cl2N5O/c1-34(21-23-8-3-2-4-9-23)30(38)29-26(24-10-11-27(31)28(32)20-24)22-37(33-29)17-7-14-35-18-12-25(13-19-35)36-15-5-6-16-36/h2-4,8-11,20,22,25H,5-7,12-19,21H2,1H3
InChIKeyURELRJZGFLTICO-UHFFFAOYSA-N
XLogP6.08
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 1763093
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(4-chlorophenyl)-ethyl]piperazin-1-yl}methanone
CID 24812462
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585475
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71586366
(4-(2-((1H-pyrazol-1-yl)methyl)phenyl)piperazin-1-yl)((3S,4R)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44444438
4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
CID 44536595
N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
CID 44536596
4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
CID 44536895
3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide
CID 127052885
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585476
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(2-pyridin-2-ylethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585581
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585883

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide (CID 44536598) is N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide is CN(Cc1ccccc1)C(=O)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The InChIKey is URELRJZGFLTICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N5O/c1-34(21-23-8-3-2-4-9-23)30(38)29-26(24-10-11-27(31)28(32)20-24)22-37(33-29)17-7-14-35-18-12-25(13-19-35)36-15-5-6-16-36/h2-4,8-11,20,22,25H,5-7,12-19,21H2,1H3.
What are the key properties of N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 44536598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).