1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C17H21N3O3S — CID 120544333

IUPAC1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)NCC2(C(=O)O)CCCCC2)c(-c2cccs2)n1
InChIInChI=1S/C17H21N3O3S/c1-20-10-12(14(19-20)13-6-5-9-24-13)15(21)18-11-17(16(22)23)7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,18,21)(H,22,23)
InChIKeyPJXFAIUJHHEXLA-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.91
Rot. Bonds5

About 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544333) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544333
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)NCC2(C(=O)O)CCCCC2)c(-c2cccs2)n1
InChIInChI=1S/C17H21N3O3S/c1-20-10-12(14(19-20)13-6-5-9-24-13)15(21)18-11-17(16(22)23)7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,18,21)(H,22,23)
InChIKeyPJXFAIUJHHEXLA-UHFFFAOYSA-N
XLogP2.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 102810291
N-cyclopentylsulfonyl-1-methyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 84592717
1-[[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544806
4-[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 120534870
1-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512861
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
1-[[(1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361803
1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361995
1-[[(1-methylpyrazol-3-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436760
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309582
N-(cyanomethyl)-1-methyl-N-propyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 91662519
1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543872

Frequently Asked Questions

What is the IUPAC name of 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544333) is 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)NCC2(C(=O)O)CCCCC2)c(-c2cccs2)n1.
What is the InChIKey of 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PJXFAIUJHHEXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-20-10-12(14(19-20)13-6-5-9-24-13)15(21)18-11-17(16(22)23)7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).