[3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone

C20H34N4O — CID 56783509

IUPAC[3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCCCCC3)C2)nn1C(C)(C)C
InChIInChI=1S/C20H34N4O/c1-16-14-18(21-24(16)20(2,3)4)19(25)23-13-9-10-17(15-23)22-11-7-5-6-8-12-22/h14,17H,5-13,15H2,1-4H3
InChIKeyXBJWQCPZRJMQPN-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.43
Rot. Bonds2

About [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone

[3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone (PubChem CID 56783509) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone
PubChem CID56783509
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name[3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCCCCC3)C2)nn1C(C)(C)C
InChIInChI=1S/C20H34N4O/c1-16-14-18(21-24(16)20(2,3)4)19(25)23-13-9-10-17(15-23)22-11-7-5-6-8-12-22/h14,17H,5-13,15H2,1-4H3
InChIKeyXBJWQCPZRJMQPN-UHFFFAOYSA-N
XLogP3.43
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-tert-butyl-5-methylpyrazol-3-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124694981
1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-methylpiperidine-4-carboxamide
CID 53499150
[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 154768094
(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995335
(3-pyrrolidin-1-ylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63049254
(4-amino-1,3-dimethylpyrazol-5-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 66124763
(1,5-dimethylpyrazol-3-yl)-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45181195
(3R,6R)-1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95139369
(3R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 129414668
(5-propyl-1H-pyrazol-3-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56818111
(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110900068
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone (CID 56783509) is [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCCC(N3CCCCCC3)C2)nn1C(C)(C)C.
What is the InChIKey of [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is XBJWQCPZRJMQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-16-14-18(21-24(16)20(2,3)4)19(25)23-13-9-10-17(15-23)22-11-7-5-6-8-12-22/h14,17H,5-13,15H2,1-4H3.
What are the key properties of [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone?
[3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 346.52 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 56783509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).