5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide

C20H20ClN3O3 — CID 94049155

IUPAC5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H20ClN3O3/c1-12(14-6-9-17(26-2)18(10-14)27-3)23-20(25)16-11-22-24-19(16)13-4-7-15(21)8-5-13/h4-12H,1-3H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeySTWCLPZINBINEC-LBPRGKRZSA-N
MW385.85 g/mol
LogP4.24
Rot. Bonds6

About 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide

5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 94049155) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID94049155
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H20ClN3O3/c1-12(14-6-9-17(26-2)18(10-14)27-3)23-20(25)16-11-22-24-19(16)13-4-7-15(21)8-5-13/h4-12H,1-3H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeySTWCLPZINBINEC-LBPRGKRZSA-N
XLogP4.24
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 95795144
5-(3-chloro-4-ethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 95795220
5-(3,4-dimethoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 71824303
5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 94049074
5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-4-carboxamide
CID 91639554
5-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-4-carboxamide
CID 100906875
5-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17433645
N-[1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824160
N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 95795239
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,5-difluorobenzamide
CID 28560307
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 51592407

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide (CID 94049155) is 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide is COc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is STWCLPZINBINEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-12(14-6-9-17(26-2)18(10-14)27-3)23-20(25)16-11-22-24-19(16)13-4-7-15(21)8-5-13/h4-12H,1-3H3,(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide?
5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 94049155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).