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

C28H33Cl2N5O — CID 44536595

IUPAC4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H33Cl2N5O/c29-25-10-9-21(19-26(25)30)24-20-35(32-27(24)28(36)31-22-7-2-1-3-8-22)16-6-13-33-17-11-23(12-18-33)34-14-4-5-15-34/h1-3,7-10,19-20,23H,4-6,11-18H2,(H,31,36)
InChIKeyVSRHIQIUEDARDV-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.06
Rot. Bonds8

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

4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide (PubChem CID 44536595) has the molecular formula C28H33Cl2N5O and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
PubChem CID44536595
Molecular FormulaC28H33Cl2N5O
Molecular Weight526.51 g/mol
Exact Mass525.21
IUPAC Name4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H33Cl2N5O/c29-25-10-9-21(19-26(25)30)24-20-35(32-27(24)28(36)31-22-7-2-1-3-8-22)16-6-13-33-17-11-23(12-18-33)34-14-4-5-15-34/h1-3,7-10,19-20,23H,4-6,11-18H2,(H,31,36)
InChIKeyVSRHIQIUEDARDV-UHFFFAOYSA-N
XLogP6.06
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide (CID 44536595) is 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide is O=C(Nc1ccccc1)c1nn(CCCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
The InChIKey is VSRHIQIUEDARDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O/c29-25-10-9-21(19-26(25)30)24-20-35(32-27(24)28(36)31-22-7-2-1-3-8-22)16-6-13-33-17-11-23(12-18-33)34-14-4-5-15-34/h1-3,7-10,19-20,23H,4-6,11-18H2,(H,31,36).
What are the key properties of 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide?
4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 44536595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).