1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid

C11H17N3O3 — CID 19622293

IUPAC1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCC(C)CCNC(=O)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C11H17N3O3/c1-8(2)3-4-12-10(15)7-14-6-9(5-13-14)11(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyRPQSNKGZMZQOFS-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.74
Rot. Bonds6

About 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19622293) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19622293
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCC(C)CCNC(=O)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C11H17N3O3/c1-8(2)3-4-12-10(15)7-14-6-9(5-13-14)11(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyRPQSNKGZMZQOFS-UHFFFAOYSA-N
XLogP0.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
4-amino-1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344279
1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622359
2-[4-(3-aminophenyl)pyrazol-1-yl]-N-(3-methylbutyl)acetamide
CID 63338592
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377
1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717107
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutyl)acetamide
CID 80744115
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
1-[1-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19471051
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045018
1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
CID 106438903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19622293) is 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid is CC(C)CCNC(=O)Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is RPQSNKGZMZQOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)3-4-12-10(15)7-14-6-9(5-13-14)11(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).