5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid

C9H13N3O4 — CID 20623682

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C9H13N3O4/c1-9(2,3)16-8(15)11-6-5(7(13)14)4-10-12-6/h4H,1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyLYFQVVAMRSZLSA-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.45
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid (PubChem CID 20623682) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid
PubChem CID20623682
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C9H13N3O4/c1-9(2,3)16-8(15)11-6-5(7(13)14)4-10-12-6/h4H,1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyLYFQVVAMRSZLSA-UHFFFAOYSA-N
XLogP1.45
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-pyrazole-4-carboxylic acid
CID 117859552
5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid
CID 166703184
5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
CID 110479399
3-(trifluoroacetamido)-1H-pyrazole-4-carboxylic acid
CID 110481235
5-{[(tert-butoxy)carbonyl]amino}-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 165717487
3-{[(tert-butoxy)carbonyl]amino}-1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 165890288
tert-butyl N-(4-formyl-1H-pyrazol-5-yl)carbamate
CID 20624447
tert-butyl N-[4-(hydroxymethyl)-1H-pyrazol-5-yl]carbamate
CID 20624450
5-(methylamino)-1H-pyrazole-4-carboxylic acid
CID 20699534
5-(3-methyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 22416669
5-(oxaloamino)-1H-pyrazole-4-carboxylic acid
CID 45089514
5-(tert-Butoxycarbonylamino)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 56924047

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid (CID 20623682) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid?
The InChIKey is LYFQVVAMRSZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-9(2,3)16-8(15)11-6-5(7(13)14)4-10-12-6/h4H,1-3H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 20623682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).