methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C18H18BrN5O2 — CID 158106655

IUPACmethyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCn1cc([C@@H]2C[C@H]2c2c(C(=O)OC)cnn2-c2cccc(Br)c2)nn1
InChIInChI=1S/C18H18BrN5O2/c1-3-23-10-16(21-22-23)13-8-14(13)17-15(18(25)26-2)9-20-24(17)12-6-4-5-11(19)7-12/h4-7,9-10,13-14H,3,8H2,1-2H3/t13-,14-/m1/s1
InChIKeyFPXNYANRWIRADE-ZIAGYGMSSA-N
MW416.28 g/mol
LogP3.30
Rot. Bonds5

About methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 158106655) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID158106655
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Namemethyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCn1cc([C@@H]2C[C@H]2c2c(C(=O)OC)cnn2-c2cccc(Br)c2)nn1
InChIInChI=1S/C18H18BrN5O2/c1-3-23-10-16(21-22-23)13-8-14(13)17-15(18(25)26-2)9-20-24(17)12-6-4-5-11(19)7-12/h4-7,9-10,13-14H,3,8H2,1-2H3/t13-,14-/m1/s1
InChIKeyFPXNYANRWIRADE-ZIAGYGMSSA-N
XLogP3.30
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754435
methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate
CID 126754299
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
CID 126754366
methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135124275
[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
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
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-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 157468717
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 158106655) is methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCn1cc([C@@H]2C[C@H]2c2c(C(=O)OC)cnn2-c2cccc(Br)c2)nn1.
What is the InChIKey of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is FPXNYANRWIRADE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-3-23-10-16(21-22-23)13-8-14(13)17-15(18(25)26-2)9-20-24(17)12-6-4-5-11(19)7-12/h4-7,9-10,13-14H,3,8H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 158106655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).