2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid

C13H17N5O3 — CID 19482808

IUPAC2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1c(CN(C)C(=O)Cn2nccc2C(=O)O)cnn1C
InChIInChI=1S/C13H17N5O3/c1-9-10(6-15-17(9)3)7-16(2)12(19)8-18-11(13(20)21)4-5-14-18/h4-6H,7-8H2,1-3H3,(H,20,21)
InChIKeyICLAVVNJXNPLHK-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.28
Rot. Bonds5

About 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19482808) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19482808
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1c(CN(C)C(=O)Cn2nccc2C(=O)O)cnn1C
InChIInChI=1S/C13H17N5O3/c1-9-10(6-15-17(9)3)7-16(2)12(19)8-18-11(13(20)21)4-5-14-18/h4-6H,7-8H2,1-3H3,(H,20,21)
InChIKeyICLAVVNJXNPLHK-UHFFFAOYSA-N
XLogP0.28
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(dibenzylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485670
2-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492095
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-phenylbenzamide
CID 19456480
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
2-[carboxymethyl-[(1,5-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79596439
2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxoacetamide
CID 56877731
4-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79595785
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide
CID 22771483
2-(4-bromo-5-methylpyrazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19575088
2-(4-bromo-5-methylpyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19531074
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780092
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,3-dimethylbenzamide
CID 19456305

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19482808) is 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1c(CN(C)C(=O)Cn2nccc2C(=O)O)cnn1C.
What is the InChIKey of 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is ICLAVVNJXNPLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-9-10(6-15-17(9)3)7-16(2)12(19)8-18-11(13(20)21)4-5-14-18/h4-6H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19482808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).