2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid

C17H21N3O4 — CID 121207712

IUPAC2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cnn(Cc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)19-14-9-18-20(11-14)10-13-6-4-12(5-7-13)8-15(21)22/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyJBQGNFJWRCYOJN-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid

2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid (PubChem CID 121207712) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
PubChem CID121207712
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cnn(Cc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)19-14-9-18-20(11-14)10-13-6-4-12(5-7-13)8-15(21)22/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyJBQGNFJWRCYOJN-UHFFFAOYSA-N
XLogP2.91
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031
tert-butyl N-[1-[(4-methyl-2-methylsulfonylpyrimidin-5-yl)methyl]pyrazol-4-yl]carbamate
CID 162520246
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
CID 178003052
CID 178003052
tert-butyl N-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]phenyl]carbamate
CID 126827802
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
(1R)-N-(1-benzylpyrazol-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 7770311
tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
CID 131734075
4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid
CID 122022440
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid (CID 121207712) is 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid is CC(C)(C)OC(=O)Nc1cnn(Cc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid?
The InChIKey is JBQGNFJWRCYOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)19-14-9-18-20(11-14)10-13-6-4-12(5-7-13)8-15(21)22/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid?
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 121207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).