[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C20H27N3O — CID 99808935

IUPAC[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1cccc([C@H]2CCCCCN2C(=O)c2cc(C(C)C)[nH]n2)c1
InChIInChI=1S/C20H27N3O/c1-14(2)17-13-18(22-21-17)20(24)23-11-6-4-5-10-19(23)16-9-7-8-15(3)12-16/h7-9,12-14,19H,4-6,10-11H2,1-3H3,(H,21,22)/t19-/m1/s1
InChIKeyQDRDOBUIQPZTCB-LJQANCHMSA-N
MW325.46 g/mol
LogP4.60
Rot. Bonds3

About [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 99808935) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID99808935
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1cccc([C@H]2CCCCCN2C(=O)c2cc(C(C)C)[nH]n2)c1
InChIInChI=1S/C20H27N3O/c1-14(2)17-13-18(22-21-17)20(24)23-11-6-4-5-10-19(23)16-9-7-8-15(3)12-16/h7-9,12-14,19H,4-6,10-11H2,1-3H3,(H,21,22)/t19-/m1/s1
InChIKeyQDRDOBUIQPZTCB-LJQANCHMSA-N
XLogP4.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 51116149
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
[2-(3-chlorophenyl)piperazin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120802596
[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 92580771
[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124751149
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119328737
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
[2-(3-methylphenyl)azepan-1-yl]-morpholin-2-ylmethanone
CID 119792785

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 99808935) is [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is Cc1cccc([C@H]2CCCCCN2C(=O)c2cc(C(C)C)[nH]n2)c1.
What is the InChIKey of [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is QDRDOBUIQPZTCB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3O/c1-14(2)17-13-18(22-21-17)20(24)23-11-6-4-5-10-19(23)16-9-7-8-15(3)12-16/h7-9,12-14,19H,4-6,10-11H2,1-3H3,(H,21,22)/t19-/m1/s1.
What are the key properties of [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 325.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 99808935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).