(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone

C17H24N2O2 — CID 2860099

IUPAC(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
SMILESCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C17H24N2O2/c1-12(2)14-11-17(21,16(3,4)5)19(18-14)15(20)13-9-7-6-8-10-13/h6-10,12,21H,11H2,1-5H3
InChIKeyXNMQYTSPQXVURX-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.28
Rot. Bonds2

About (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone

(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone (PubChem CID 2860099) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
PubChem CID2860099
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
SMILESCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C17H24N2O2/c1-12(2)14-11-17(21,16(3,4)5)19(18-14)15(20)13-9-7-6-8-10-13/h6-10,12,21H,11H2,1-5H3
InChIKeyXNMQYTSPQXVURX-UHFFFAOYSA-N
XLogP3.28
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
CID 2844994
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
5-ethyl-1-(2-fluorobenzoyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 4415958
AC1Mepnb
CID 2859117
methyl 1-benzoyl-5-ethyl-5-hydroxy-4H-pyrazole-3-carboxylate
CID 6620639
methyl 1-benzoyl-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 9550934
3-Ethyl-1-(4-iodobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 615676
1-benzoyl-5-tert-butyl-3-(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2857673
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2858817
2-Pyrazolin-5-ol, 5-tert-butyl-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 576778
(3-Bromo-phenyl)-(5-hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-YL)-methanone
CID 2844992
1-Benzoyl-3,5-bis(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 384016

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone?
The IUPAC name of (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone (CID 2860099) is (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone.
What is the SMILES notation for (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone?
The canonical SMILES for (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone is CC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone?
The InChIKey is XNMQYTSPQXVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(2)14-11-17(21,16(3,4)5)19(18-14)15(20)13-9-7-6-8-10-13/h6-10,12,21H,11H2,1-5H3.
What are the key properties of (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone?
(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone has a molecular weight of 288.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone is sourced from PubChem (CID 2860099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).