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

C29H35Cl2N5O — CID 44536596

IUPACN-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccccc1)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H35Cl2N5O/c30-26-10-9-23(19-27(26)31)25-21-36(33-28(25)29(37)32-20-22-7-2-1-3-8-22)16-6-13-34-17-11-24(12-18-34)35-14-4-5-15-35/h1-3,7-10,19,21,24H,4-6,11-18,20H2,(H,32,37)
InChIKeyVCIVOTONEYZDPN-UHFFFAOYSA-N
MW540.54 g/mol
LogP5.74
Rot. Bonds9

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

N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide (PubChem CID 44536596) has the molecular formula C29H35Cl2N5O and a molecular weight of 540.54 g/mol. Its IUPAC name is N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
PubChem CID44536596
Molecular FormulaC29H35Cl2N5O
Molecular Weight540.54 g/mol
Exact Mass539.22
IUPAC NameN-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccccc1)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H35Cl2N5O/c30-26-10-9-23(19-27(26)31)25-21-36(33-28(25)29(37)32-20-22-7-2-1-3-8-22)16-6-13-34-17-11-24(12-18-34)35-14-4-5-15-35/h1-3,7-10,19,21,24H,4-6,11-18,20H2,(H,32,37)
InChIKeyVCIVOTONEYZDPN-UHFFFAOYSA-N
XLogP5.74
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.74
H-Bond Donors ≤ 51
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
(3,4-Dichlorophenyl)-[4-[[(4-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10789420
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)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
CID 44536598
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-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 155518486
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 155525830
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
CID 155548161
2-(3,4-dichlorophenyl)-N-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]acetamide
CID 164626836
2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride
CID 164627719
N-(1-acetylpiperidin-4-yl)-2-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]acetamide
CID 71585882

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide (CID 44536596) is N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide is O=C(NCc1ccccc1)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The InChIKey is VCIVOTONEYZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O/c30-26-10-9-23(19-27(26)31)25-21-36(33-28(25)29(37)32-20-22-7-2-1-3-8-22)16-6-13-34-17-11-24(12-18-34)35-14-4-5-15-35/h1-3,7-10,19,21,24H,4-6,11-18,20H2,(H,32,37).
What are the key properties of N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide has a molecular weight of 540.54 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 44536596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).