1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide

C25H29ClN4O2 — CID 43006258

IUPAC1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1ccccc1C(CNC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)N1CCCC1
InChIInChI=1S/C25H29ClN4O2/c1-18-23(24(26)30(28-18)17-19-10-4-3-5-11-19)25(31)27-16-21(29-14-8-9-15-29)20-12-6-7-13-22(20)32-2/h3-7,10-13,21H,8-9,14-17H2,1-2H3,(H,27,31)
InChIKeyCZQBVHXBGLDMQW-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.47
Rot. Bonds8

About 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide (PubChem CID 43006258) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide
PubChem CID43006258
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1ccccc1C(CNC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)N1CCCC1
InChIInChI=1S/C25H29ClN4O2/c1-18-23(24(26)30(28-18)17-19-10-4-3-5-11-19)25(31)27-16-21(29-14-8-9-15-29)20-12-6-7-13-22(20)32-2/h3-7,10-13,21H,8-9,14-17H2,1-2H3,(H,27,31)
InChIKeyCZQBVHXBGLDMQW-UHFFFAOYSA-N
XLogP4.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46493583
5-chloro-1-(4-fluorophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-3-methylpyrazole-4-carboxamide
CID 51966505
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 25441604
1-benzyl-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 41088189
1-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 41088187
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,4,6-trimethylbenzamide
CID 112810457
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
1-benzyl-5-chloro-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 55337465
1-benzyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 41117308
5-chloro-1-[(2-chlorophenyl)methyl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide
CID 55332973
2,6-dimethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112503241
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60533854

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide (CID 43006258) is 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide is COc1ccccc1C(CNC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)N1CCCC1.
What is the InChIKey of 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is CZQBVHXBGLDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-18-23(24(26)30(28-18)17-19-10-4-3-5-11-19)25(31)27-16-21(29-14-8-9-15-29)20-12-6-7-13-22(20)32-2/h3-7,10-13,21H,8-9,14-17H2,1-2H3,(H,27,31).
What are the key properties of 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 43006258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).