1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C15H22N4O2 — CID 115441125

IUPAC1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(NCC2(C(=O)O)CCC(C)CC2)c1C#N
InChIInChI=1S/C15H22N4O2/c1-10-4-6-15(7-5-10,14(20)21)9-17-13-12(8-16)11(2)18-19(13)3/h10,17H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyCITNHEIBPXWGSO-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.29
Rot. Bonds4

About 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115441125) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115441125
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(NCC2(C(=O)O)CCC(C)CC2)c1C#N
InChIInChI=1S/C15H22N4O2/c1-10-4-6-15(7-5-10,14(20)21)9-17-13-12(8-16)11(2)18-19(13)3/h10,17H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyCITNHEIBPXWGSO-UHFFFAOYSA-N
XLogP2.29
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]cyclohexyl]acetic acid
CID 63756788
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168
4-methyl-1-[[(1-methyltetrazol-5-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113310410
2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475011
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid
CID 63756960
5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 107164074
4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
CID 63756962
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170857
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63756783
1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441158
1-[[(2,5-dimethylpyrazole-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440961

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115441125) is 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is Cc1nn(C)c(NCC2(C(=O)O)CCC(C)CC2)c1C#N.
What is the InChIKey of 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is CITNHEIBPXWGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10-4-6-15(7-5-10,14(20)21)9-17-13-12(8-16)11(2)18-19(13)3/h10,17H,4-7,9H2,1-3H3,(H,20,21).
What are the key properties of 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115441125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).