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

C18H18ClN5O2 — CID 135124275

IUPACmethyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(CCl)c2)c1C1CC1c1cn(C)nn1
InChIInChI=1S/C18H18ClN5O2/c1-23-10-16(21-22-23)13-7-14(13)17-15(18(25)26-2)9-20-24(17)12-5-3-4-11(6-12)8-19/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyQPXMXDFYQOFHID-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.80
Rot. Bonds5

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

methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 135124275) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID135124275
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Namemethyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(CCl)c2)c1C1CC1c1cn(C)nn1
InChIInChI=1S/C18H18ClN5O2/c1-23-10-16(21-22-23)13-7-14(13)17-15(18(25)26-2)9-20-24(17)12-5-3-4-11(6-12)8-19/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyQPXMXDFYQOFHID-UHFFFAOYSA-N
XLogP2.80
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 135124275) is methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(CCl)c2)c1C1CC1c1cn(C)nn1.
What is the InChIKey of methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is QPXMXDFYQOFHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-23-10-16(21-22-23)13-7-14(13)17-15(18(25)26-2)9-20-24(17)12-5-3-4-11(6-12)8-19/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 371.83 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 135124275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).