1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

C23H25ClN4O — CID 34450094

IUPAC1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C23H25ClN4O/c24-22-6-2-1-5-20(22)16-28-17-21(14-26-28)23(29)25-13-18-7-9-19(10-8-18)15-27-11-3-4-12-27/h1-2,5-10,14,17H,3-4,11-13,15-16H2,(H,25,29)
InChIKeyJSZNFDGHXFOCDB-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.11
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 34450094) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID34450094
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C23H25ClN4O/c24-22-6-2-1-5-20(22)16-28-17-21(14-26-28)23(29)25-13-18-7-9-19(10-8-18)15-27-11-3-4-12-27/h1-2,5-10,14,17H,3-4,11-13,15-16H2,(H,25,29)
InChIKeyJSZNFDGHXFOCDB-UHFFFAOYSA-N
XLogP4.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 34450094) is 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is O=C(NCc1ccc(CN2CCCC2)cc1)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is JSZNFDGHXFOCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c24-22-6-2-1-5-20(22)16-28-17-21(14-26-28)23(29)25-13-18-7-9-19(10-8-18)15-27-11-3-4-12-27/h1-2,5-10,14,17H,3-4,11-13,15-16H2,(H,25,29).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 408.93 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 34450094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).