1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid

C16H27N3O2 — CID 116631379

IUPAC1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)CC1(CNCc2c(C(=O)O)cnn2C)CCCC1
InChIInChI=1S/C16H27N3O2/c1-12(2)8-16(6-4-5-7-16)11-17-10-14-13(15(20)21)9-18-19(14)3/h9,12,17H,4-8,10-11H2,1-3H3,(H,20,21)
InChIKeyXIRVUVJOCHQJLP-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.81
Rot. Bonds7

About 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116631379) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid
PubChem CID116631379
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)CC1(CNCc2c(C(=O)O)cnn2C)CCCC1
InChIInChI=1S/C16H27N3O2/c1-12(2)8-16(6-4-5-7-16)11-17-10-14-13(15(20)21)9-18-19(14)3/h9,12,17H,4-8,10-11H2,1-3H3,(H,20,21)
InChIKeyXIRVUVJOCHQJLP-UHFFFAOYSA-N
XLogP2.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
4-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103259792
1-methyl-5-[[(1-methylcyclopentyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630924
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422
5-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631118
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
2-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]furan-3-carboxylic acid
CID 103259795
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631322

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid (CID 116631379) is 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid is CC(C)CC1(CNCc2c(C(=O)O)cnn2C)CCCC1.
What is the InChIKey of 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is XIRVUVJOCHQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(2)8-16(6-4-5-7-16)11-17-10-14-13(15(20)21)9-18-19(14)3/h9,12,17H,4-8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).