2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid

C16H19N3O4 — CID 90915327

IUPAC2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C16H19N3O4/c1-16(2,3)12-9-13(19(18-12)10-14(20)21)17-15(22)23-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyNKUQHKUFHAELJZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.88
Rot. Bonds4

About 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid

2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 90915327) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid
PubChem CID90915327
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(CC(=O)O)n1
InChIInChI=1S/C16H19N3O4/c1-16(2,3)12-9-13(19(18-12)10-14(20)21)17-15(22)23-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyNKUQHKUFHAELJZ-UHFFFAOYSA-N
XLogP2.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]carbamate
CID 66876623
phenyl N-[3-tert-butyl-1-(1-methoxy-6-methylpyridin-1-ium-3-yl)pyrazol-5-yl]carbamate
CID 142204990
phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate
CID 67159405
phenyl N-[3-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrazol-5-yl]carbamate
CID 123305303
(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
phenyl N-(2-tert-butyl-6-methyl-4-pyridinyl)carbamate
CID 169322759
phenyl N-(3-ethyl-1-propan-2-ylpyrazol-5-yl)carbamate
CID 69410368
phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate
CID 129390790
phenyl N-[3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]carbamate
CID 123321223
tert-butyl 3-cyclopropyl-5-(phenoxycarbonylamino)pyrazole-1-carboxylate
CID 59394708
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
(3-tert-butyl-1-methylpyrazol-5-yl) N-phenylcarbamate
CID 91312207

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid (CID 90915327) is 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid is CC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(CC(=O)O)n1.
What is the InChIKey of 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is NKUQHKUFHAELJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-16(2,3)12-9-13(19(18-12)10-14(20)21)17-15(22)23-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid?
2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 317.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(phenoxycarbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 90915327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).