methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate

C30H26Cl2FN3O4 — CID 78057898

IUPACmethyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)OC(C)c4ccccc4Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C30H26Cl2FN3O4/c1-17(20-6-4-5-7-24(20)31)40-29(38)35-27-23(16-34-36(27)2)22-14-25(32)21(15-26(22)33)18-8-10-19(11-9-18)30(12-13-30)28(37)39-3/h4-11,14-17H,12-13H2,1-3H3,(H,35,38)
InChIKeyRSGUZNRZKCZINR-UHFFFAOYSA-N
MW582.46 g/mol
LogP7.71
Rot. Bonds7

About methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 78057898) has the molecular formula C30H26Cl2FN3O4 and a molecular weight of 582.46 g/mol. Its IUPAC name is methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID78057898
Molecular FormulaC30H26Cl2FN3O4
Molecular Weight582.46 g/mol
Exact Mass581.13
IUPAC Namemethyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)OC(C)c4ccccc4Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C30H26Cl2FN3O4/c1-17(20-6-4-5-7-24(20)31)40-29(38)35-27-23(16-34-36(27)2)22-14-25(32)21(15-26(22)33)18-8-10-19(11-9-18)30(12-13-30)28(37)39-3/h4-11,14-17H,12-13H2,1-3H3,(H,35,38)
InChIKeyRSGUZNRZKCZINR-UHFFFAOYSA-N
XLogP7.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 123787385
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
CID 146936803
1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78058000
1-(2-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
CID 141384399
methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265854
methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264731
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate (CID 78057898) is methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)OC(C)c4ccccc4Cl)cc3Cl)cc2)CC1.
What is the InChIKey of methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is RSGUZNRZKCZINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O4/c1-17(20-6-4-5-7-24(20)31)40-29(38)35-27-23(16-34-36(27)2)22-14-25(32)21(15-26(22)33)18-8-10-19(11-9-18)30(12-13-30)28(37)39-3/h4-11,14-17H,12-13H2,1-3H3,(H,35,38).
What are the key properties of methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 582.46 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 78057898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).