2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C13H17N3O2 — CID 65498209

IUPAC2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(CC2(CC#N)CC2)c(C)c1CC(=O)O
InChIInChI=1S/C13H17N3O2/c1-9-11(7-12(17)18)10(2)16(15-9)8-13(3-4-13)5-6-14/h3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyNBGZXXMBRVACPB-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.82
Rot. Bonds5

About 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 65498209) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID65498209
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(CC2(CC#N)CC2)c(C)c1CC(=O)O
InChIInChI=1S/C13H17N3O2/c1-9-11(7-12(17)18)10(2)16(15-9)8-13(3-4-13)5-6-14/h3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyNBGZXXMBRVACPB-UHFFFAOYSA-N
XLogP1.82
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 65498209) is 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(CC2(CC#N)CC2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is NBGZXXMBRVACPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-11(7-12(17)18)10(2)16(15-9)8-13(3-4-13)5-6-14/h3-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 247.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 65498209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).