(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone

C16H27N3O — CID 86863782

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1
InChIInChI=1S/C16H27N3O/c1-12-7-6-9-19(10-8-12)15(20)13-11-14(16(2,3)4)17-18(13)5/h11-12H,6-10H2,1-5H3
InChIKeyMUTXOUIQCRIDDC-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.98
Rot. Bonds1

About (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone

(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone (PubChem CID 86863782) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
PubChem CID86863782
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1
InChIInChI=1S/C16H27N3O/c1-12-7-6-9-19(10-8-12)15(20)13-11-14(16(2,3)4)17-18(13)5/h11-12H,6-10H2,1-5H3
InChIKeyMUTXOUIQCRIDDC-UHFFFAOYSA-N
XLogP2.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
CID 46947984
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354004
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398116
[1-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]pyrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 29097980
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]methanone
CID 124609434
3-[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 3788247
[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 78899968
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754590
6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126862257
(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone
CID 95591224
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947259

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone (CID 86863782) is (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
The InChIKey is MUTXOUIQCRIDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12-7-6-9-19(10-8-12)15(20)13-11-14(16(2,3)4)17-18(13)5/h11-12H,6-10H2,1-5H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone has a molecular weight of 277.41 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 86863782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).