methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate

C23H25N5O3 — CID 126749302

IUPACmethyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(C3CCCC(=O)C3)c2)c1C1CC1c1cn(C)nn1
InChIInChI=1S/C23H25N5O3/c1-27-13-21(25-26-27)18-11-19(18)22-20(23(30)31-2)12-24-28(22)16-7-3-5-14(9-16)15-6-4-8-17(29)10-15/h3,5,7,9,12-13,15,18-19H,4,6,8,10-11H2,1-2H3
InChIKeyUSTOLMDYQLPDTD-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.29
Rot. Bonds5

About methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate

methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate (PubChem CID 126749302) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate
PubChem CID126749302
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Namemethyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(C3CCCC(=O)C3)c2)c1C1CC1c1cn(C)nn1
InChIInChI=1S/C23H25N5O3/c1-27-13-21(25-26-27)18-11-19(18)22-20(23(30)31-2)12-24-28(22)16-7-3-5-14(9-16)15-6-4-8-17(29)10-15/h3,5,7,9,12-13,15,18-19H,4,6,8,10-11H2,1-2H3
InChIKeyUSTOLMDYQLPDTD-UHFFFAOYSA-N
XLogP3.29
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate (CID 126749302) is methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(C3CCCC(=O)C3)c2)c1C1CC1c1cn(C)nn1.
What is the InChIKey of methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is USTOLMDYQLPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-27-13-21(25-26-27)18-11-19(18)22-20(23(30)31-2)12-24-28(22)16-7-3-5-14(9-16)15-6-4-8-17(29)10-15/h3,5,7,9,12-13,15,18-19H,4,6,8,10-11H2,1-2H3.
What are the key properties of methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate?
methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126749302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).