methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate

C18H18ClN5O3 — CID 95748802

IUPACmethyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)c(C)nn1C
InChIInChI=1S/C18H18ClN5O3/c1-11-15(16(18(26)27-3)23(2)22-11)21-17(25)13-6-4-12(5-7-13)9-24-10-14(19)8-20-24/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyQPKGONBQQCAZAJ-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.67
Rot. Bonds5

About methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95748802) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95748802
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Namemethyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)c(C)nn1C
InChIInChI=1S/C18H18ClN5O3/c1-11-15(16(18(26)27-3)23(2)22-11)21-17(25)13-6-4-12(5-7-13)9-24-10-14(19)8-20-24/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyQPKGONBQQCAZAJ-UHFFFAOYSA-N
XLogP2.67
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
methyl 3-chloro-6-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 17021846
4-[(4-chloropyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 35323043
methyl 4-[(1-ethylpyrazole-3-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748815
4-[(4-chloropyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35323173
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749032
methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749063
methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076
methyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748765
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407710
2-(4-chloropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393560
methyl 4-[[4-(2-hydroxyethyl)pyrazol-1-yl]methyl]benzoate
CID 75512238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate (CID 95748802) is methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)c(C)nn1C.
What is the InChIKey of methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is QPKGONBQQCAZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-11-15(16(18(26)27-3)23(2)22-11)21-17(25)13-6-4-12(5-7-13)9-24-10-14(19)8-20-24/h4-8,10H,9H2,1-3H3,(H,21,25).
What are the key properties of methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 387.83 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95748802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).