[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate

C29H28ClN3O2 — CID 89447319

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
SMILESCCC1(c2ccc(-c3ccc(-n4nccc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C29H28ClN3O2/c1-3-29(17-18-29)23-12-8-21(9-13-23)22-10-14-24(15-11-22)33-27(16-19-31-33)32-28(34)35-20(2)25-6-4-5-7-26(25)30/h4-16,19-20H,3,17-18H2,1-2H3,(H,32,34)/t20-/m1/s1
InChIKeyBPOCYCFRFXKMOJ-HXUWFJFHSA-N
MW486.02 g/mol
LogP7.94
Rot. Bonds7

About [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate (PubChem CID 89447319) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
PubChem CID89447319
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
SMILESCCC1(c2ccc(-c3ccc(-n4nccc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C29H28ClN3O2/c1-3-29(17-18-29)23-12-8-21(9-13-23)22-10-14-24(15-11-22)33-27(16-19-31-33)32-28(34)35-20(2)25-6-4-5-7-26(25)30/h4-16,19-20H,3,17-18H2,1-2H3,(H,32,34)/t20-/m1/s1
InChIKeyBPOCYCFRFXKMOJ-HXUWFJFHSA-N
XLogP7.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265854
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057905
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
CID 155784047
1-(2-chlorophenyl)ethyl N-[2-[4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]phenyl]furo[2,3-c]pyridin-3-yl]carbamate
CID 123656856
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
CID 153378753
1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 172833611
ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate
CID 71266743
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650
3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
CID 71265493
ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate
CID 71266775
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate (CID 89447319) is [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate is CCC1(c2ccc(-c3ccc(-n4nccc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate?
The InChIKey is BPOCYCFRFXKMOJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-3-29(17-18-29)23-12-8-21(9-13-23)22-10-14-24(15-11-22)33-27(16-19-31-33)32-28(34)35-20(2)25-6-4-5-7-26(25)30/h4-16,19-20H,3,17-18H2,1-2H3,(H,32,34)/t20-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate has a molecular weight of 486.02 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 89447319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).