trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C19H23N3O3 — CID 108732361

IUPACtrans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-13-17(12-21-22(13)15-8-3-2-4-9-15)18(23)20-11-14-7-5-6-10-16(14)19(24)25/h2-4,8-9,12,14,16H,5-7,10-11H2,1H3,(H,20,23)(H,24,25)/t14-,16-/m0/s1
InChIKeyKHCULMZOFLMJID-HOCLYGCPSA-N
MW341.41 g/mol
LogP2.80
Rot. Bonds5

About trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108732361) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108732361
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nametrans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-13-17(12-21-22(13)15-8-3-2-4-9-15)18(23)20-11-14-7-5-6-10-16(14)19(24)25/h2-4,8-9,12,14,16H,5-7,10-11H2,1H3,(H,20,23)(H,24,25)/t14-,16-/m0/s1
InChIKeyKHCULMZOFLMJID-HOCLYGCPSA-N
XLogP2.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146107820
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 90567422
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91636886
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 100905771
N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 120652379
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
N-cyclopentyl-N-ethyl-5-methyl-1-phenylpyrazole-4-carboxamide
CID 134060993
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
5-methyl-1-phenyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 46139091
N-(2-hydroxy-2-phenylpropyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 111335159
5-methyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119427580
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119512036

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 108732361) is trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KHCULMZOFLMJID-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-17(12-21-22(13)15-8-3-2-4-9-15)18(23)20-11-14-7-5-6-10-16(14)19(24)25/h2-4,8-9,12,14,16H,5-7,10-11H2,1H3,(H,20,23)(H,24,25)/t14-,16-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108732361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).