ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C33H35N3O5 — CID 70819257

IUPACethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)OC(CCOC)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C33H35N3O5/c1-4-40-31(37)33(19-20-33)27-16-14-24(15-17-27)23-10-12-25(13-11-23)28-22-34-36(2)30(28)35-32(38)41-29(18-21-39-3)26-8-6-5-7-9-26/h5-17,22,29H,4,18-21H2,1-3H3,(H,35,38)
InChIKeyXRJHAZHUSSRBOE-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.68
Rot. Bonds11

About ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 70819257) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID70819257
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Nameethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)OC(CCOC)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C33H35N3O5/c1-4-40-31(37)33(19-20-33)27-16-14-24(15-17-27)23-10-12-25(13-11-23)28-22-34-36(2)30(28)35-32(38)41-29(18-21-39-3)26-8-6-5-7-9-26/h5-17,22,29H,4,18-21H2,1-3H3,(H,35,38)
InChIKeyXRJHAZHUSSRBOE-UHFFFAOYSA-N
XLogP6.68
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819224
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 86697091
(6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 90315779
4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 70819347
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533815

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 70819257) is ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)OC(CCOC)c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is XRJHAZHUSSRBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-4-40-31(37)33(19-20-33)27-16-14-24(15-17-27)23-10-12-25(13-11-23)28-22-34-36(2)30(28)35-32(38)41-29(18-21-39-3)26-8-6-5-7-9-26/h5-17,22,29H,4,18-21H2,1-3H3,(H,35,38).
What are the key properties of ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70819257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).