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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Related Compounds

ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158154832
[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
CID 162059619
methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749380
ethyl 1-[3-(3-hydrazinylphenyl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 139351705
methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754740
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158106655
ethyl 1-[3-[2-fluoro-3-(hydroxymethyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025326
1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one
CID 129024774
methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754435
methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 157468717
1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
CID 158045139
ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025489

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).