methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C21H24ClN5O3 — CID 19406835

IUPACmethyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)C(C)(C)n2cc(Cl)cn2)c1C
InChIInChI=1S/C21H24ClN5O3/c1-13-18(24-20(29)21(3,4)27-12-16(22)10-23-27)14(2)26(25-13)11-15-8-6-7-9-17(15)19(28)30-5/h6-10,12H,11H2,1-5H3,(H,24,29)
InChIKeyLCRDQDKNVYJZHD-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.56
Rot. Bonds6

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

methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406835) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19406835
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Namemethyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)C(C)(C)n2cc(Cl)cn2)c1C
InChIInChI=1S/C21H24ClN5O3/c1-13-18(24-20(29)21(3,4)27-12-16(22)10-23-27)14(2)26(25-13)11-15-8-6-7-9-17(15)19(28)30-5/h6-10,12H,11H2,1-5H3,(H,24,29)
InChIKeyLCRDQDKNVYJZHD-UHFFFAOYSA-N
XLogP3.56
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19408238
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
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-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406782
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621
methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19448063
methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406698
2-(4-chloropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19538527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406835) is methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)C(C)(C)n2cc(Cl)cn2)c1C.
What is the InChIKey of methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is LCRDQDKNVYJZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-13-18(24-20(29)21(3,4)27-12-16(22)10-23-27)14(2)26(25-13)11-15-8-6-7-9-17(15)19(28)30-5/h6-10,12H,11H2,1-5H3,(H,24,29).
What are the key properties of methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 429.91 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).