N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide

C21H18ClN3O2 — CID 26207097

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H18ClN3O2/c1-13(18-12-15-8-6-7-11-17(15)27-18)23-21(26)19-14(2)24-25(20(19)22)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyWIRRXNDVDLNUBB-ZDUSSCGKSA-N
MW379.85 g/mol
LogP5.07
Rot. Bonds4

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 26207097) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID26207097
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H18ClN3O2/c1-13(18-12-15-8-6-7-11-17(15)27-18)23-21(26)19-14(2)24-25(20(19)22)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyWIRRXNDVDLNUBB-ZDUSSCGKSA-N
XLogP5.07
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 91645010
5-chloro-N-[1-(2-methoxyphenyl)ethyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 78771628
5-chloro-3-methyl-N-[(2S)-6-methylheptan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 2569570
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 30822991
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 46584396
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 46438047
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]furan-2-carboxamide
CID 41095457
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-fluorobenzamide
CID 9367947
5-chloro-N-(3,4-dimethylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 680133
N-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008411

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide (CID 26207097) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is WIRRXNDVDLNUBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13(18-12-15-8-6-7-11-17(15)27-18)23-21(26)19-14(2)24-25(20(19)22)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,23,26)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 26207097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).