methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate

C25H25ClN4O2 — CID 19586972

IUPACmethyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C25H25ClN4O2/c1-15-6-8-19(12-17(15)3)23-22(26)24(20-9-7-16(2)18(4)13-20)30(28-23)14-29-11-10-21(27-29)25(31)32-5/h6-13H,14H2,1-5H3
InChIKeyMIZUQHXNNLQWMO-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.59
Rot. Bonds5

About methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate

methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate (PubChem CID 19586972) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate
PubChem CID19586972
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Namemethyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C25H25ClN4O2/c1-15-6-8-19(12-17(15)3)23-22(26)24(20-9-7-16(2)18(4)13-20)30(28-23)14-29-11-10-21(27-29)25(31)32-5/h6-13H,14H2,1-5H3
InChIKeyMIZUQHXNNLQWMO-UHFFFAOYSA-N
XLogP5.59
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylate
CID 102533991
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
CID 19586978
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587209
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
CID 17025284
methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
CID 54369353
methyl 1-propylpyrazole-3-carboxylate
CID 25247474
1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
CID 19587539
methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate
CID 17025667
methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
CID 121003420
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 19587205
methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate
CID 17025303
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate (CID 19586972) is methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)n1.
What is the InChIKey of methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate?
The InChIKey is MIZUQHXNNLQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-15-6-8-19(12-17(15)3)23-22(26)24(20-9-7-16(2)18(4)13-20)30(28-23)14-29-11-10-21(27-29)25(31)32-5/h6-13H,14H2,1-5H3.
What are the key properties of methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate?
methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-chloro-3,5-bis(3,4-dimethylphenyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19586972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).