5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

C14H23N3O3 — CID 103968377

IUPAC5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCC2(CO)CCCCC2)c1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-10-11(13(19)20)12(17(2)16-10)15-8-14(9-18)6-4-3-5-7-14/h15,18H,3-9H2,1-2H3,(H,19,20)
InChIKeyUVIIBNXYSDFXAL-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.78
Rot. Bonds5

About 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid

5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 103968377) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID103968377
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCC2(CO)CCCCC2)c1C(=O)O
InChIInChI=1S/C14H23N3O3/c1-10-11(13(19)20)12(17(2)16-10)15-8-14(9-18)6-4-3-5-7-14/h15,18H,3-9H2,1-2H3,(H,19,20)
InChIKeyUVIIBNXYSDFXAL-UHFFFAOYSA-N
XLogP1.78
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162044
2-[1-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]cyclohexyl]acetic acid
CID 63756788
1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
CID 63758259
5-(cycloheptylamino)-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241149
[1-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]cyclopentyl]methanol
CID 115358694
1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid
CID 63756912
5-[2-(ethylsulfamoyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 106342817
[1-[[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methyl]cyclohexyl]methanol
CID 115892930
1,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carboxylic acid
CID 63757916
5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63897507
1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid
CID 63963813
5-[2-(furan-2-yl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 55242302

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid (CID 103968377) is 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(NCC2(CO)CCCCC2)c1C(=O)O.
What is the InChIKey of 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is UVIIBNXYSDFXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10-11(13(19)20)12(17(2)16-10)15-8-14(9-18)6-4-3-5-7-14/h15,18H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 103968377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).