1-(cyanomethyl)pyrazole-4-carboxylic acid

C6H5N3O2 — CID 43565339

IUPAC1-(cyanomethyl)pyrazole-4-carboxylic acid
SMILESN#CCn1cc(C(=O)O)cn1
InChIInChI=1S/C6H5N3O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,2H2,(H,10,11)
InChIKeyZIUJKVYZZAWPSE-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.10
Rot. Bonds2

About 1-(cyanomethyl)pyrazole-4-carboxylic acid

1-(cyanomethyl)pyrazole-4-carboxylic acid (PubChem CID 43565339) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 1-(cyanomethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)pyrazole-4-carboxylic acid
PubChem CID43565339
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name1-(cyanomethyl)pyrazole-4-carboxylic acid
SMILESN#CCn1cc(C(=O)O)cn1
InChIInChI=1S/C6H5N3O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,2H2,(H,10,11)
InChIKeyZIUJKVYZZAWPSE-UHFFFAOYSA-N
XLogP0.10
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
CID 122240567
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379
2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile
CID 159728855
2-[4-(4-aminophenyl)pyrazol-1-yl]acetonitrile
CID 63328480
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045018
1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
CID 106438903
3-(4-acetylpyrazol-1-yl)propanenitrile
CID 122240670
1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid
CID 84668330
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)pyrazole-4-carboxylic acid (CID 43565339) is 1-(cyanomethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)pyrazole-4-carboxylic acid is N#CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-(cyanomethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZIUJKVYZZAWPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,2H2,(H,10,11).
What are the key properties of 1-(cyanomethyl)pyrazole-4-carboxylic acid?
1-(cyanomethyl)pyrazole-4-carboxylic acid has a molecular weight of 151.12 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43565339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).