2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide

C21H27ClN4O2 — CID 167919141

IUPAC2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide
SMILESCC1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1CCCNC(=O)CCl
InChIInChI=1S/C21H27ClN4O2/c1-16-7-6-13-25(19(16)10-5-12-23-20(27)15-22)21(28)18-11-14-26(24-18)17-8-3-2-4-9-17/h2-4,8-9,11,14,16,19H,5-7,10,12-13,15H2,1H3,(H,23,27)
InChIKeyVTTYJLPUJDHKBO-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.25
Rot. Bonds7

About 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide

2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide (PubChem CID 167919141) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide
PubChem CID167919141
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide
SMILESCC1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1CCCNC(=O)CCl
InChIInChI=1S/C21H27ClN4O2/c1-16-7-6-13-25(19(16)10-5-12-23-20(27)15-22)21(28)18-11-14-26(24-18)17-8-3-2-4-9-17/h2-4,8-9,11,14,16,19H,5-7,10,12-13,15H2,1H3,(H,23,27)
InChIKeyVTTYJLPUJDHKBO-UHFFFAOYSA-N
XLogP3.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 95333903
(2R)-1-(1-phenylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921319
[2-(aminomethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 119634575
3-[(2R)-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 124701420
1-(1-phenylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 119175836
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 55668774
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 95606018
[3-(methylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 119493699
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119597279
N-[2-(cycloheptylamino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 119621404
2-[cyclopropyl-(1-phenylpyrazole-3-carbonyl)amino]acetic acid
CID 60827395
(2R,3R)-1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115846

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide?
The IUPAC name of 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide (CID 167919141) is 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide is CC1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1CCCNC(=O)CCl.
What is the InChIKey of 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide?
The InChIKey is VTTYJLPUJDHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-16-7-6-13-25(19(16)10-5-12-23-20(27)15-22)21(28)18-11-14-26(24-18)17-8-3-2-4-9-17/h2-4,8-9,11,14,16,19H,5-7,10,12-13,15H2,1H3,(H,23,27).
What are the key properties of 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide?
2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide has a molecular weight of 402.93 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-methyl-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propyl]acetamide is sourced from PubChem (CID 167919141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).