(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone

C18H26N2O2 — CID 2844994

IUPAC(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
SMILESCC(C)(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C18H26N2O2/c1-16(2,3)14-12-18(22,17(4,5)6)20(19-14)15(21)13-10-8-7-9-11-13/h7-11,22H,12H2,1-6H3
InChIKeyLXEPHADHRTZNCT-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.67
Rot. Bonds1

About (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone

(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone (PubChem CID 2844994) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
PubChem CID2844994
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone
SMILESCC(C)(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C18H26N2O2/c1-16(2,3)14-12-18(22,17(4,5)6)20(19-14)15(21)13-10-8-7-9-11-13/h7-11,22H,12H2,1-6H3
InChIKeyLXEPHADHRTZNCT-UHFFFAOYSA-N
XLogP3.67
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-tert-butyl-5-hydroxy-3-propan-2-yl-4H-pyrazol-1-yl)-phenylmethanone
CID 2860099
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
N'-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]benzohydrazide
CID 135455162
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
2-Pyrazolin-5-ol, 5-tert-butyl-1-(3-chlorobenzoyl)-3-trifluoromethyl-
CID 587136
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

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone?
The IUPAC name of (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone (CID 2844994) is (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone.
What is the SMILES notation for (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone?
The canonical SMILES for (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone is CC(C)(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone?
The InChIKey is LXEPHADHRTZNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-16(2,3)14-12-18(22,17(4,5)6)20(19-14)15(21)13-10-8-7-9-11-13/h7-11,22H,12H2,1-6H3.
What are the key properties of (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone?
(3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone has a molecular weight of 302.42 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-5-hydroxy-4H-pyrazol-1-yl)-phenylmethanone is sourced from PubChem (CID 2844994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).