(1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone

C19H32N4O — CID 99766925

IUPAC(1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC[C@H](CN3CCC(C)CC3)CC2)n1
InChIInChI=1S/C19H32N4O/c1-3-23-14-9-18(20-23)19(24)22-10-4-5-17(8-13-22)15-21-11-6-16(2)7-12-21/h9,14,16-17H,3-8,10-13,15H2,1-2H3/t17-/m0/s1
InChIKeyZGMLNBQTOJQBRI-KRWDZBQOSA-N
MW332.49 g/mol
LogP2.88
Rot. Bonds4

About (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone

(1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone (PubChem CID 99766925) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone
PubChem CID99766925
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name(1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCC[C@H](CN3CCC(C)CC3)CC2)n1
InChIInChI=1S/C19H32N4O/c1-3-23-14-9-18(20-23)19(24)22-10-4-5-17(8-13-22)15-21-11-6-16(2)7-12-21/h9,14,16-17H,3-8,10-13,15H2,1-2H3/t17-/m0/s1
InChIKeyZGMLNBQTOJQBRI-KRWDZBQOSA-N
XLogP2.88
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone with MolForge

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Related Compounds

isobutyl 3-(piperidin-1-ylcarbonyl)-1H-pyrazole-1-carboxylate
CID 3243745
[4-(1-Adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6465121
N-[(1-cyclopentyl-3-piperidinyl)methyl]-1-methyl-N-[2-(1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide
CID 24819489
(4-Methylpiperidin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 39891793
2-[2-(dimethylamino)ethyl]-9-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72850435
2-Cyclopentyl-9-(1-methylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72907096
2-methyl-5-[1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one
CID 110257085
[(2S,4S)-1-(1-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875997
2-Ethyl-6-(1-methylpyrazole-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738748
5-[1-(1-Ethyl-1H-pyrazole-5-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201708
(1-Ethyl-3-pyrazolyl)piperidinomethanone
CID 25855597
N,N-dicyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 19617269

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone (CID 99766925) is (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone is CCn1ccc(C(=O)N2CCC[C@H](CN3CCC(C)CC3)CC2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone?
The InChIKey is ZGMLNBQTOJQBRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32N4O/c1-3-23-14-9-18(20-23)19(24)22-10-4-5-17(8-13-22)15-21-11-6-16(2)7-12-21/h9,14,16-17H,3-8,10-13,15H2,1-2H3/t17-/m0/s1.
What are the key properties of (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone?
(1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone has a molecular weight of 332.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone is sourced from PubChem (CID 99766925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).