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

C22H19ClN4O — CID 135523960

IUPAC4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIInChI=1S/C22H19ClN4O/c1-14(15-6-3-2-4-7-15)26-22(28)20-11-17(12-24-20)21-19(13-25-27-21)16-8-5-9-18(23)10-16/h2-14,24H,1H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyDRCOMKWKOTTZJP-AWEZNQCLSA-N
MW390.87 g/mol
LogP5.22
Rot. Bonds5

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

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 135523960) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide
PubChem CID135523960
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1
InChIInChI=1S/C22H19ClN4O/c1-14(15-6-3-2-4-7-15)26-22(28)20-11-17(12-24-20)21-19(13-25-27-21)16-8-5-9-18(23)10-16/h2-14,24H,1H3,(H,25,27)(H,26,28)/t14-/m0/s1
InChIKeyDRCOMKWKOTTZJP-AWEZNQCLSA-N
XLogP5.22
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.22
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-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide (CID 135523960) is 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide is C[C@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DRCOMKWKOTTZJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-14(15-6-3-2-4-7-15)26-22(28)20-11-17(12-24-20)21-19(13-25-27-21)16-8-5-9-18(23)10-16/h2-14,24H,1H3,(H,25,27)(H,26,28)/t14-/m0/s1.
What are the key properties of 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide?
4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 5.22, 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-[(1S)-1-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).