(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

C18H22N4O2 — CID 124568170

IUPAC(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CC[C@@H](c3cnn(C)c3)C2)cc1C
InChIInChI=1S/C18H22N4O2/c1-12-8-16(4-5-17(12)13(2)23)20-18(24)22-7-6-14(11-22)15-9-19-21(3)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeyMLKMTLFILVSNBC-CQSZACIVSA-N
MW326.40 g/mol
LogP2.95
Rot. Bonds3

About (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 124568170) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID124568170
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CC[C@@H](c3cnn(C)c3)C2)cc1C
InChIInChI=1S/C18H22N4O2/c1-12-8-16(4-5-17(12)13(2)23)20-18(24)22-7-6-14(11-22)15-9-19-21(3)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeyMLKMTLFILVSNBC-CQSZACIVSA-N
XLogP2.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]pyridine-2-carboxamide
CID 124600978
methyl 5-[[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]pyridine-3-carboxylate
CID 124615102
(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606829
(3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124617751
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
3-(1-methylpyrazol-4-yl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 136529661
(3R)-N-(5-fluoro-4-methoxy-2-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124618863
N-(4-fluoro-2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 136526239
N-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111742368
N-[4-[2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111742305
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
N-(3-bromo-4-pyridinyl)-4-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 136521848

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 124568170) is (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CC[C@@H](c3cnn(C)c3)C2)cc1C.
What is the InChIKey of (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is MLKMTLFILVSNBC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-8-16(4-5-17(12)13(2)23)20-18(24)22-7-6-14(11-22)15-9-19-21(3)10-15/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,20,24)/t14-/m1/s1.
What are the key properties of (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124568170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).