(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride

C21H29ClN4O — CID 120929976

IUPAC(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
SMILESCC(C)(C)c1ccc2c(c1)CCN2C(=O)C1(n2cccn2)CCNCC1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-20(2,3)17-5-6-18-16(15-17)7-14-24(18)19(26)21(8-11-22-12-9-21)25-13-4-10-23-25;/h4-6,10,13,15,22H,7-9,11-12,14H2,1-3H3;1H
InChIKeyXYGAXXIPSZOFLO-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.27
Rot. Bonds2

About (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride

(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride (PubChem CID 120929976) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
PubChem CID120929976
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
SMILESCC(C)(C)c1ccc2c(c1)CCN2C(=O)C1(n2cccn2)CCNCC1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-20(2,3)17-5-6-18-16(15-17)7-14-24(18)19(26)21(8-11-22-12-9-21)25-13-4-10-23-25;/h4-6,10,13,15,22H,7-9,11-12,14H2,1-3H3;1H
InChIKeyXYGAXXIPSZOFLO-UHFFFAOYSA-N
XLogP3.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120918188
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120930477
[4-(aminomethyl)oxan-4-yl]-(5-tert-butyl-2,3-dihydroindol-1-yl)methanone;hydrochloride
CID 120929972
[4-(aminomethyl)oxan-4-yl]-(5-tert-butyl-2,3-dihydroindol-1-yl)methanone
CID 120929973
phenyl-[4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120918643
[4-(2-fluorophenyl)piperazin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;dihydrochloride
CID 120937676
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120936399
morpholin-4-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120917128
(5-tert-butyl-2,3-dihydroindol-1-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120629796
N-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120934450
(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120930197
(3-methyl-3-phenylpiperidin-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120932921

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The IUPAC name of (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride (CID 120929976) is (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride.
What is the SMILES notation for (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The canonical SMILES for (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride is CC(C)(C)c1ccc2c(c1)CCN2C(=O)C1(n2cccn2)CCNCC1.Cl.
What is the InChIKey of (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The InChIKey is XYGAXXIPSZOFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.ClH/c1-20(2,3)17-5-6-18-16(15-17)7-14-24(18)19(26)21(8-11-22-12-9-21)25-13-4-10-23-25;/h4-6,10,13,15,22H,7-9,11-12,14H2,1-3H3;1H.
What are the key properties of (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120929976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).