3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide

C21H21ClN4O2 — CID 123234379

IUPAC3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1)c1ccc([C@H]2CNCCO2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-26(17-7-5-14(6-8-17)20-13-23-9-10-28-20)21(27)19-12-18(24-25-19)15-3-2-4-16(22)11-15/h2-8,11-12,20,23H,9-10,13H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyALKVUBILACBAFW-HXUWFJFHSA-N
MW396.88 g/mol
LogP3.67
Rot. Bonds4

About 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide

3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 123234379) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID123234379
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1)c1ccc([C@H]2CNCCO2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-26(17-7-5-14(6-8-17)20-13-23-9-10-28-20)21(27)19-12-18(24-25-19)15-3-2-4-16(22)11-15/h2-8,11-12,20,23H,9-10,13H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyALKVUBILACBAFW-HXUWFJFHSA-N
XLogP3.67
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide (CID 123234379) is 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide is CN(C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1)c1ccc([C@H]2CNCCO2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ALKVUBILACBAFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-26(17-7-5-14(6-8-17)20-13-23-9-10-28-20)21(27)19-12-18(24-25-19)15-3-2-4-16(22)11-15/h2-8,11-12,20,23H,9-10,13H2,1H3,(H,24,25)/t20-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 123234379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).