3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid

C15H16N2O4 — CID 175653988

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C15H16N2O4/c1-15(2,3)21-14(20)17-9-12(8-16-17)10-5-4-6-11(7-10)13(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyKEMWMOSPIPEUEY-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.03
Rot. Bonds2

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid (PubChem CID 175653988) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
PubChem CID175653988
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C15H16N2O4/c1-15(2,3)21-14(20)17-9-12(8-16-17)10-5-4-6-11(7-10)13(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyKEMWMOSPIPEUEY-UHFFFAOYSA-N
XLogP3.03
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate
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tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine
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3-[3-(3-carboxyphenyl)phenyl]benzoic acid
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tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
CID 90178249
3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid
CID 67506851
3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid (CID 175653988) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid is CC(C)(C)OC(=O)n1cc(-c2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid?
The InChIKey is KEMWMOSPIPEUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2,3)21-14(20)17-9-12(8-16-17)10-5-4-6-11(7-10)13(18)19/h4-9H,1-3H3,(H,18,19).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 175653988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).