methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C21H28N4O3 — CID 19448063

IUPACmethyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)NC2CCCCC2)c1C
InChIInChI=1S/C21H28N4O3/c1-14-19(23-21(27)22-17-10-5-4-6-11-17)15(2)25(24-14)13-16-9-7-8-12-18(16)20(26)28-3/h7-9,12,17H,4-6,10-11,13H2,1-3H3,(H2,22,23,27)
InChIKeyRVSQMYGEWDSXOJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.79
Rot. Bonds5

About methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19448063) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19448063
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namemethyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)NC2CCCCC2)c1C
InChIInChI=1S/C21H28N4O3/c1-14-19(23-21(27)22-17-10-5-4-6-11-17)15(2)25(24-14)13-16-9-7-8-12-18(16)20(26)28-3/h7-9,12,17H,4-6,10-11,13H2,1-3H3,(H2,22,23,27)
InChIKeyRVSQMYGEWDSXOJ-UHFFFAOYSA-N
XLogP3.79
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-cyclohexyl-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17384001
1-cyclohexyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17383040
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
methyl 2-[[4-(furan-2-carbonylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406670
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621
methyl 2-[[4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406782
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
CID 19677960
methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19448063) is methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)NC2CCCCC2)c1C.
What is the InChIKey of methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is RVSQMYGEWDSXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-19(23-21(27)22-17-10-5-4-6-11-17)15(2)25(24-14)13-16-9-7-8-12-18(16)20(26)28-3/h7-9,12,17H,4-6,10-11,13H2,1-3H3,(H2,22,23,27).
What are the key properties of methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 384.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19448063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).