4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole

About 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole

4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole (PubChem CID 153296117) has the molecular formula C24H29ClF5N4O4S- and a molecular weight of 600.03 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole.

Molecular Properties

Compound Name	4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole
PubChem CID	153296117
Molecular Formula	C24H29ClF5N4O4S-
Molecular Weight	600.03 g/mol
Exact Mass	599.15
IUPAC Name	4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole
SMILES	CCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(Cl)c1-c1ccc(C[C@H](C)C(F)(F)F)cc1OC(F)F
InChI	InChI=1S/C24H30ClF5N4O4S/c1-3-34-21(17-9-6-15(10-13(2)24(28,29)30)11-18(17)38-23(26)27)19(25)20(32-34)22(35)31-12-14-4-7-16(8-5-14)33-39(36)37/h6,9,11,13-14,16,23,33H,3-5,7-8,10,12H2,1-2H3,(H,31,35)(H,36,37)/p-1/t13-,14?,16?/m0/s1
InChIKey	QZSOMQKYKZAXGR-HLIUYOAVSA-M
XLogP	5.24
TPSA	108.31 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.03
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole?

The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole (CID 153296117) is 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole.

What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole?

The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole is CCn1nc(C(=O)NCC2CCC(NS(=O)[O-])CC2)c(Cl)c1-c1ccc(C[C@H](C)C(F)(F)F)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole?

The InChIKey is QZSOMQKYKZAXGR-HLIUYOAVSA-M. The full InChI is InChI=1S/C24H30ClF5N4O4S/c1-3-34-21(17-9-6-15(10-13(2)24(28,29)30)11-18(17)38-23(26)27)19(25)20(32-34)22(35)31-12-14-4-7-16(8-5-14)33-39(36)37/h6,9,11,13-14,16,23,33H,3-5,7-8,10,12H2,1-2H3,(H,31,35)(H,36,37)/p-1/t13-,14?,16?/m0/s1.

What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole?

4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole has a molecular weight of 600.03 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole is sourced from PubChem (CID 153296117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).