N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide

C21H17ClN4O — CID 135449325

IUPACN-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
InChIKeyPDJZASCRQRBYQS-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.66
Rot. Bonds5

About N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide

N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 135449325) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID135449325
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC NameN-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
InChIKeyPDJZASCRQRBYQS-UHFFFAOYSA-N
XLogP4.66
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-(4-phenyl-1H-pyrazol-5-yl)-1H-pyrrole-2-carboxamide
CID 135482219
5-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824675
N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 146270155
N-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 46920544
N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene
CID 158642715
N-benzyl-5-(3-methylphenyl)-1H-pyrazole-4-carboxamide
CID 53490368
5-(3-chlorophenyl)-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-4-carboxamide
CID 155949626
2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]acetic acid
CID 105498355
4-(3-chlorophenyl)-1H-pyrrole-2-carboxylic acid
CID 83536330
4-chloro-N-[(3-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 18104585
5-N-benzyl-3-N-(2,4-dichlorophenyl)-1H-pyrazole-3,5-dicarboxamide
CID 58810330
1-[4-[2-(3-chlorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223227

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (CID 135449325) is N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is O=C(NCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is PDJZASCRQRBYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26).
What are the key properties of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 376.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135449325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).