1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid

C10H15N3O3 — CID 19624158

IUPAC1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCC(C)NC(=O)Cn1ccc(C(=O)O)n1
InChIInChI=1S/C10H15N3O3/c1-3-7(2)11-9(14)6-13-5-4-8(12-13)10(15)16/h4-5,7H,3,6H2,1-2H3,(H,11,14)(H,15,16)
InChIKeySSHHKRATYQDPNJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.50
Rot. Bonds5

About 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19624158) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19624158
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCC(C)NC(=O)Cn1ccc(C(=O)O)n1
InChIInChI=1S/C10H15N3O3/c1-3-7(2)11-9(14)6-13-5-4-8(12-13)10(15)16/h4-5,7H,3,6H2,1-2H3,(H,11,14)(H,15,16)
InChIKeySSHHKRATYQDPNJ-UHFFFAOYSA-N
XLogP0.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19624153
2-(3-aminopyrazol-1-yl)-N-butan-2-ylacetamide
CID 60783220
1-[2-oxo-2-[[(1S)-1-phenylpropyl]amino]ethyl]pyrazole-3-carboxylic acid
CID 29089973
1-[2-[1-(dipentylamino)propan-2-ylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502162
1-[2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 28848692
1-[2-oxo-2-[1-(4-propylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19502144
1-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624233
1-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19502242
1-[2-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624217
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091
1-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624260
2-(3-aminopyrazol-1-yl)-N-hexan-2-ylacetamide
CID 62197855

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19624158) is 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid is CCC(C)NC(=O)Cn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is SSHHKRATYQDPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-7(2)11-9(14)6-13-5-4-8(12-13)10(15)16/h4-5,7H,3,6H2,1-2H3,(H,11,14)(H,15,16).
What are the key properties of 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 225.25 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19624158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).