[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C21H30N4O — CID 126772863

IUPAC[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1c(NCC(C)(C)C)cccc1C(=O)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C21H30N4O/c1-15-17(8-5-9-18(15)22-14-21(2,3)4)20(26)25-12-6-7-16(13-25)19-10-11-23-24-19/h5,8-11,16,22H,6-7,12-14H2,1-4H3,(H,23,24)
InChIKeyFRXRSGIPKCWWLR-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.20
Rot. Bonds4

About [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 126772863) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID126772863
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1c(NCC(C)(C)C)cccc1C(=O)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C21H30N4O/c1-15-17(8-5-9-18(15)22-14-21(2,3)4)20(26)25-12-6-7-16(13-25)19-10-11-23-24-19/h5,8-11,16,22H,6-7,12-14H2,1-4H3,(H,23,24)
InChIKeyFRXRSGIPKCWWLR-UHFFFAOYSA-N
XLogP4.20
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(3-fluoro-2-methoxyphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56757178
[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-quinoxalin-5-ylmethanone
CID 95198872
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-quinolin-5-ylmethanone
CID 71934250
(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 80983810
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
(2-methylpyrazol-3-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271023
1-[2-[(3S)-3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 99929713
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 78917987
(1-methylindol-3-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124605867
(2-methylpyrimidin-4-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768636

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 126772863) is [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1c(NCC(C)(C)C)cccc1C(=O)N1CCCC(c2ccn[nH]2)C1.
What is the InChIKey of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is FRXRSGIPKCWWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15-17(8-5-9-18(15)22-14-21(2,3)4)20(26)25-12-6-7-16(13-25)19-10-11-23-24-19/h5,8-11,16,22H,6-7,12-14H2,1-4H3,(H,23,24).
What are the key properties of [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 354.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 126772863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).