ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H31N3O4 — CID 71450323

IUPACethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H31N3O4/c1-4-37-29(35)31(18-19-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-20-32-34(3)28(27)33-30(36)38-21(2)22-8-6-5-7-9-22/h5-17,20-21H,4,18-19H2,1-3H3,(H,33,36)/t21-/m1/s1
InChIKeyBKOZVMQVDMNHQR-OAQYLSRUSA-N
MW509.61 g/mol
LogP6.66
Rot. Bonds8

About ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71450323) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71450323
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Nameethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H31N3O4/c1-4-37-29(35)31(18-19-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-20-32-34(3)28(27)33-30(36)38-21(2)22-8-6-5-7-9-22/h5-17,20-21H,4,18-19H2,1-3H3,(H,33,36)/t21-/m1/s1
InChIKeyBKOZVMQVDMNHQR-OAQYLSRUSA-N
XLogP6.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66553162
1-[4-[4-[1-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819309
{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-biphenyl-4-yl}-acetic acid
CID 70819507
1-{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 70856266
1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71452130
1-(4'-(5-((1-(4-fluorophenyl)ethoxy)carbonylamino)-1-methyl-1H-pyrazol-4-yl)biphenyl-4-yl)-cyclopropanecarboxylic acid
CID 71452131
1-[4-[4-[5-(Cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71459352
1-[4-[4-[1-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462858
(R)-1-{4'-[5-(sec-butoxycarbonylamino)-1-methyl-1H-pyrazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71462859
1-{4'-[3-Methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-3H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71266471
{4-[1-Methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-phenyl}-acetic acid
CID 71453961
1-[4-[4-[1-Methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71455701

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71450323) is ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BKOZVMQVDMNHQR-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-4-37-29(35)31(18-19-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-20-32-34(3)28(27)33-30(36)38-21(2)22-8-6-5-7-9-22/h5-17,20-21H,4,18-19H2,1-3H3,(H,33,36)/t21-/m1/s1.
What are the key properties of ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71450323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).