methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C29H38N6O4 — CID 157468717

IUPACmethyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc([C@H]3CCC[C@H](CNC(=O)OC(C)(C)C)C3)c2)c1C1CC1c1cn(C)nn1
InChIInChI=1S/C29H38N6O4/c1-29(2,3)39-28(37)30-15-18-8-6-9-19(12-18)20-10-7-11-21(13-20)35-26(24(16-31-35)27(36)38-5)23-14-22(23)25-17-34(4)33-32-25/h7,10-11,13,16-19,22-23H,6,8-9,12,14-15H2,1-5H3,(H,30,37)/t18-,19-,22?,23?/m0/s1
InChIKeyGLYHOGZSRZHIIC-NAMINWQUSA-N
MW534.66 g/mol
LogP4.86
Rot. Bonds7

About methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 157468717) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID157468717
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Namemethyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc([C@H]3CCC[C@H](CNC(=O)OC(C)(C)C)C3)c2)c1C1CC1c1cn(C)nn1
InChIInChI=1S/C29H38N6O4/c1-29(2,3)39-28(37)30-15-18-8-6-9-19(12-18)20-10-7-11-21(13-20)35-26(24(16-31-35)27(36)38-5)23-14-22(23)25-17-34(4)33-32-25/h7,10-11,13,16-19,22-23H,6,8-9,12,14-15H2,1-5H3,(H,30,37)/t18-,19-,22?,23?/m0/s1
InChIKeyGLYHOGZSRZHIIC-NAMINWQUSA-N
XLogP4.86
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of 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) is methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc([C@H]3CCC[C@H](CNC(=O)OC(C)(C)C)C3)c2)c1C1CC1c1cn(C)nn1.
What is the InChIKey of methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is GLYHOGZSRZHIIC-NAMINWQUSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-29(2,3)39-28(37)30-15-18-8-6-9-19(12-18)20-10-7-11-21(13-20)35-26(24(16-31-35)27(36)38-5)23-14-22(23)25-17-34(4)33-32-25/h7,10-11,13,16-19,22-23H,6,8-9,12,14-15H2,1-5H3,(H,30,37)/t18-,19-,22?,23?/m0/s1.
What are the key properties of methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 157468717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).