1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid

C14H13N3O2 — CID 114484314

IUPAC1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C#N)ccc1Cn1ncc(C(=O)O)c1C
InChIInChI=1S/C14H13N3O2/c1-9-5-11(6-15)3-4-12(9)8-17-10(2)13(7-16-17)14(18)19/h3-5,7H,8H2,1-2H3,(H,18,19)
InChIKeyVFBHODAURMFPNC-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.12
Rot. Bonds3

About 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid

1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 114484314) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID114484314
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1cc(C#N)ccc1Cn1ncc(C(=O)O)c1C
InChIInChI=1S/C14H13N3O2/c1-9-5-11(6-15)3-4-12(9)8-17-10(2)13(7-16-17)14(18)19/h3-5,7H,8H2,1-2H3,(H,18,19)
InChIKeyVFBHODAURMFPNC-UHFFFAOYSA-N
XLogP2.12
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136
4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile
CID 114480887
1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 130229511
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
3-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481365
4-amino-1-[(4-cyano-2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 107345349
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
N-(4-cyano-2-methoxyphenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 154780004

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid (CID 114484314) is 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid is Cc1cc(C#N)ccc1Cn1ncc(C(=O)O)c1C.
What is the InChIKey of 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is VFBHODAURMFPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-5-11(6-15)3-4-12(9)8-17-10(2)13(7-16-17)14(18)19/h3-5,7H,8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 255.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 114484314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).