1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide

C18H18ClN3OS — CID 31109395

IUPAC1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@@H](C)c1cccs1
InChIInChI=1S/C18H18ClN3OS/c1-12(15-9-6-10-24-15)20-18(23)16-13(2)21-22(17(16)19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyURLPGZYEJZZIOJ-LBPRGKRZSA-N
MW359.88 g/mol
LogP4.45
Rot. Bonds5

About 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide

1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide (PubChem CID 31109395) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide
PubChem CID31109395
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@@H](C)c1cccs1
InChIInChI=1S/C18H18ClN3OS/c1-12(15-9-6-10-24-15)20-18(23)16-13(2)21-22(17(16)19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyURLPGZYEJZZIOJ-LBPRGKRZSA-N
XLogP4.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 55337465
1-benzyl-5-chloro-3-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 9227721
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 7929420
[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9116651
5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9116652
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
5-chloro-N-[1-(2-methoxyphenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 78771733
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
1-benzyl-5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylpyrazole-4-carboxamide
CID 30480679
1-benzyl-5-chloro-N-(3-hydroxy-4-methylpentyl)-3-methylpyrazole-4-carboxamide
CID 111461585

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide (CID 31109395) is 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@@H](C)c1cccs1.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide?
The InChIKey is URLPGZYEJZZIOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-12(15-9-6-10-24-15)20-18(23)16-13(2)21-22(17(16)19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide?
1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide has a molecular weight of 359.88 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 31109395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).