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

C22H19ClN4O2 — CID 135523939

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3[nH]ncc3-c3cccc(Cl)c3)c[nH]2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-29-18-7-5-14(6-8-18)11-25-22(28)20-10-16(12-24-20)21-19(13-26-27-21)15-3-2-4-17(23)9-15/h2-10,12-13,24H,11H2,1H3,(H,25,28)(H,26,27)
InChIKeyKGJRXQASMIVWCI-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.66
Rot. Bonds6

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

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 135523939) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID135523939
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3[nH]ncc3-c3cccc(Cl)c3)c[nH]2)cc1
InChIInChI=1S/C22H19ClN4O2/c1-29-18-7-5-14(6-8-18)11-25-22(28)20-10-16(12-24-20)21-19(13-26-27-21)15-3-2-4-17(23)9-15/h2-10,12-13,24H,11H2,1H3,(H,25,28)(H,26,27)
InChIKeyKGJRXQASMIVWCI-UHFFFAOYSA-N
XLogP4.66
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide (CID 135523939) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide is COc1ccc(CNC(=O)c2cc(-c3[nH]ncc3-c3cccc(Cl)c3)c[nH]2)cc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KGJRXQASMIVWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-29-18-7-5-14(6-8-18)11-25-22(28)20-10-16(12-24-20)21-19(13-26-27-21)15-3-2-4-17(23)9-15/h2-10,12-13,24H,11H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).