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

C20H18BrN3O2 — CID 126754366

IUPACmethyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1[C@@H]1C[C@H]1c1ccc(C)cn1
InChIInChI=1S/C20H18BrN3O2/c1-12-6-7-18(22-10-12)15-9-16(15)19-17(20(25)26-2)11-23-24(19)14-5-3-4-13(21)8-14/h3-8,10-11,15-16H,9H2,1-2H3/t15-,16-/m1/s1
InChIKeyRTSUHYGTCKZDEY-HZPDHXFCSA-N
MW412.29 g/mol
LogP4.40
Rot. Bonds4

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

methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126754366) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID126754366
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Namemethyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1[C@@H]1C[C@H]1c1ccc(C)cn1
InChIInChI=1S/C20H18BrN3O2/c1-12-6-7-18(22-10-12)15-9-16(15)19-17(20(25)26-2)11-23-24(19)14-5-3-4-13(21)8-14/h3-8,10-11,15-16H,9H2,1-2H3/t15-,16-/m1/s1
InChIKeyRTSUHYGTCKZDEY-HZPDHXFCSA-N
XLogP4.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate
CID 126754299
methyl 1-(3-bromophenyl)-5-[2-(1-propan-2-yltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754435
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158106655
[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-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135124275
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 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate
CID 129025028
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
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
CID 119202302
methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate
CID 62874797

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate (CID 126754366) is methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(Br)c2)c1[C@@H]1C[C@H]1c1ccc(C)cn1.
What is the InChIKey of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is RTSUHYGTCKZDEY-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-12-6-7-18(22-10-12)15-9-16(15)19-17(20(25)26-2)11-23-24(19)14-5-3-4-13(21)8-14/h3-8,10-11,15-16H,9H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate?
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 412.29 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(5-methyl-2-pyridinyl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).