1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid

C13H17N5O3 — CID 19622343

IUPAC1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCCn1ncc(CNC(=O)Cn2cc(C(=O)O)cn2)c1C
InChIInChI=1S/C13H17N5O3/c1-3-18-9(2)10(5-16-18)4-14-12(19)8-17-7-11(6-15-17)13(20)21/h5-7H,3-4,8H2,1-2H3,(H,14,19)(H,20,21)
InChIKeyKAODZFCAUMJDRO-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.42
Rot. Bonds6

About 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19622343) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19622343
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCCn1ncc(CNC(=O)Cn2cc(C(=O)O)cn2)c1C
InChIInChI=1S/C13H17N5O3/c1-3-18-9(2)10(5-16-18)4-14-12(19)8-17-7-11(6-15-17)13(20)21/h5-7H,3-4,8H2,1-2H3,(H,14,19)(H,20,21)
InChIKeyKAODZFCAUMJDRO-UHFFFAOYSA-N
XLogP0.42
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526458
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]butanamide
CID 19290534
1-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622573
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19525481
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19519711
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
4-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]benzamide
CID 19290546
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045018
4-chloro-1-ethyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19477226
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19290408

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19622343) is 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid is CCn1ncc(CNC(=O)Cn2cc(C(=O)O)cn2)c1C.
What is the InChIKey of 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is KAODZFCAUMJDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-18-9(2)10(5-16-18)4-14-12(19)8-17-7-11(6-15-17)13(20)21/h5-7H,3-4,8H2,1-2H3,(H,14,19)(H,20,21).
What are the key properties of 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).