4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide

C27H39Cl2N5O — CID 44536895

IUPAC4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1nn(CCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H39Cl2N5O/c1-2-3-4-5-12-30-27(35)26-23(21-8-9-24(28)25(29)19-21)20-34(31-26)18-17-32-15-10-22(11-16-32)33-13-6-7-14-33/h8-9,19-20,22H,2-7,10-18H2,1H3,(H,30,35)
InChIKeyJKQGAPGIPVBPJX-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.73
Rot. Bonds11

About 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide

4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 44536895) has the molecular formula C27H39Cl2N5O and a molecular weight of 520.55 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
PubChem CID44536895
Molecular FormulaC27H39Cl2N5O
Molecular Weight520.55 g/mol
Exact Mass519.25
IUPAC Name4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1nn(CCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H39Cl2N5O/c1-2-3-4-5-12-30-27(35)26-23(21-8-9-24(28)25(29)19-21)20-34(31-26)18-17-32-15-10-22(11-16-32)33-13-6-7-14-33/h8-9,19-20,22H,2-7,10-18H2,1H3,(H,30,35)
InChIKeyJKQGAPGIPVBPJX-UHFFFAOYSA-N
XLogP5.73
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide (CID 44536895) is 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide is CCCCCCNC(=O)c1nn(CCN2CCC(N3CCCC3)CC2)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is JKQGAPGIPVBPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39Cl2N5O/c1-2-3-4-5-12-30-27(35)26-23(21-8-9-24(28)25(29)19-21)20-34(31-26)18-17-32-15-10-22(11-16-32)33-13-6-7-14-33/h8-9,19-20,22H,2-7,10-18H2,1H3,(H,30,35).
What are the key properties of 4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide?
4-(3,4-dichlorophenyl)-N-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 5.73, 11 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-hexyl-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 44536895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).