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

C21H15ClF2N4O — CID 135523957

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H15ClF2N4O/c22-15-3-1-2-13(7-15)16-11-27-28-20(16)14-8-19(25-10-14)21(29)26-9-12-4-5-17(23)18(24)6-12/h1-8,10-11,25H,9H2,(H,26,29)(H,27,28)
InChIKeyJNPMSEMUYZIVNF-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.93
Rot. Bonds5

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

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 135523957) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID135523957
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H15ClF2N4O/c22-15-3-1-2-13(7-15)16-11-27-28-20(16)14-8-19(25-10-14)21(29)26-9-12-4-5-17(23)18(24)6-12/h1-8,10-11,25H,9H2,(H,26,29)(H,27,28)
InChIKeyJNPMSEMUYZIVNF-UHFFFAOYSA-N
XLogP4.93
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide (CID 135523957) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JNPMSEMUYZIVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c22-15-3-1-2-13(7-15)16-11-27-28-20(16)14-8-19(25-10-14)21(29)26-9-12-4-5-17(23)18(24)6-12/h1-8,10-11,25H,9H2,(H,26,29)(H,27,28).
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).