1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid

C12H13N5O2 — CID 63756664

IUPAC1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(-n2nc(C)c(C(=O)O)c2C)c1C#N
InChIInChI=1S/C12H13N5O2/c1-6-9(5-13)11(16(4)14-6)17-8(3)10(12(18)19)7(2)15-17/h1-4H3,(H,18,19)
InChIKeyXRYNCLNKOOMXRH-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.10
Rot. Bonds2

About 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 63756664) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID63756664
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(-n2nc(C)c(C(=O)O)c2C)c1C#N
InChIInChI=1S/C12H13N5O2/c1-6-9(5-13)11(16(4)14-6)17-8(3)10(12(18)19)7(2)15-17/h1-4H3,(H,18,19)
InChIKeyXRYNCLNKOOMXRH-UHFFFAOYSA-N
XLogP1.10
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid
CID 63758860
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-4-ethylpiperidine-4-carboxylic acid
CID 63757489
3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid
CID 63758516
1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid
CID 63758170
1,3-dimethyl-5-(1-oxo-1,4-thiazinan-4-yl)pyrazole-4-carbonitrile
CID 55242702
1,3-dimethyl-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrazole-4-carbonitrile
CID 114410006
methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate
CID 115534614
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168
3-[1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidin-3-yl]butanoic acid
CID 81048188
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-N-methylpiperidine-3-carboxamide
CID 103195546
5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752853
4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
CID 63756962

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 63756664) is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(-n2nc(C)c(C(=O)O)c2C)c1C#N.
What is the InChIKey of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is XRYNCLNKOOMXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-6-9(5-13)11(16(4)14-6)17-8(3)10(12(18)19)7(2)15-17/h1-4H3,(H,18,19).
What are the key properties of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 259.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63756664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).