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

C21H17ClN4O2 — CID 135523959

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide
SMILESO=C(NOCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H17ClN4O2/c22-17-8-4-7-15(9-17)18-12-24-25-20(18)16-10-19(23-11-16)21(27)26-28-13-14-5-2-1-3-6-14/h1-12,23H,13H2,(H,24,25)(H,26,27)
InChIKeyCVYVCWOKSDKRHQ-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.59
Rot. Bonds6

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

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide (PubChem CID 135523959) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide
PubChem CID135523959
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide
SMILESO=C(NOCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H17ClN4O2/c22-17-8-4-7-15(9-17)18-12-24-25-20(18)16-10-19(23-11-16)21(27)26-28-13-14-5-2-1-3-6-14/h1-12,23H,13H2,(H,24,25)(H,26,27)
InChIKeyCVYVCWOKSDKRHQ-UHFFFAOYSA-N
XLogP4.59
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide (CID 135523959) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide is O=C(NOCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide?
The InChIKey is CVYVCWOKSDKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-17-8-4-7-15(9-17)18-12-24-25-20(18)16-10-19(23-11-16)21(27)26-28-13-14-5-2-1-3-6-14/h1-12,23H,13H2,(H,24,25)(H,26,27).
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-phenylmethoxy-1H-pyrrole-2-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 4.59, 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-phenylmethoxy-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).