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

C21H18ClN5O — CID 135523940

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1cccnc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H18ClN5O/c22-17-5-1-4-15(9-17)18-13-26-27-20(18)16-10-19(25-12-16)21(28)24-8-6-14-3-2-7-23-11-14/h1-5,7,9-13,25H,6,8H2,(H,24,28)(H,26,27)
InChIKeyQDUDWHMLOOZLSL-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.09
Rot. Bonds6

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

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide (PubChem CID 135523940) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide
PubChem CID135523940
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1cccnc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H18ClN5O/c22-17-5-1-4-15(9-17)18-13-26-27-20(18)16-10-19(25-12-16)21(28)24-8-6-14-3-2-7-23-11-14/h1-5,7,9-13,25H,6,8H2,(H,24,28)(H,26,27)
InChIKeyQDUDWHMLOOZLSL-UHFFFAOYSA-N
XLogP4.09
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.09
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-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide (CID 135523940) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide is O=C(NCCc1cccnc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is QDUDWHMLOOZLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-17-5-1-4-15(9-17)18-13-26-27-20(18)16-10-19(25-12-16)21(28)24-8-6-14-3-2-7-23-11-14/h1-5,7,9-13,25H,6,8H2,(H,24,28)(H,26,27).
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 4.09, 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-(2-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).