3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid

C18H22N2O4 — CID 11759302

IUPAC3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid
SMILESCC(C)(C)Cc1c(C(=O)OCCC(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)11-15-14(17(23)24-10-9-16(21)22)12-19-20(15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,22)
InChIKeyPNIVBKYVBNSMLU-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.09
Rot. Bonds6

About 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid

3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid (PubChem CID 11759302) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid
PubChem CID11759302
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid
SMILESCC(C)(C)Cc1c(C(=O)OCCC(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)11-15-14(17(23)24-10-9-16(21)22)12-19-20(15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,22)
InChIKeyPNIVBKYVBNSMLU-UHFFFAOYSA-N
XLogP3.09
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
CID 91654872
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
CID 10860542
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
N-tert-butyl-5-(chloromethyl)-1-phenylpyrazole-4-carboxamide
CID 139497527
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71567630
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 78830030
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
4-(2,2-dimethylpropyl)-5-methyl-1-phenylpyrazole
CID 59743779

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid (CID 11759302) is 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid is CC(C)(C)Cc1c(C(=O)OCCC(=O)O)cnn1-c1ccccc1.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid?
The InChIKey is PNIVBKYVBNSMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)11-15-14(17(23)24-10-9-16(21)22)12-19-20(15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid?
3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid has a molecular weight of 330.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-1-phenylpyrazole-4-carbonyl]oxypropanoic acid is sourced from PubChem (CID 11759302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).