N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide

C23H18ClF2N3O2 — CID 154394988

IUPACN-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)n1ccc(C2=CCCC(c3ccc(OC(F)F)cc3)=C2)n1
InChIInChI=1S/C23H18ClF2N3O2/c24-18-6-8-19(9-7-18)27-23(30)29-13-12-21(28-29)17-3-1-2-16(14-17)15-4-10-20(11-5-15)31-22(25)26/h3-14,22H,1-2H2,(H,27,30)
InChIKeyFFXGLOJXJPPLJL-UHFFFAOYSA-N
MW441.87 g/mol
LogP6.48
Rot. Bonds5

About N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide

N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide (PubChem CID 154394988) has the molecular formula C23H18ClF2N3O2 and a molecular weight of 441.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide
PubChem CID154394988
Molecular FormulaC23H18ClF2N3O2
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC NameN-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)n1ccc(C2=CCCC(c3ccc(OC(F)F)cc3)=C2)n1
InChIInChI=1S/C23H18ClF2N3O2/c24-18-6-8-19(9-7-18)27-23(30)29-13-12-21(28-29)17-3-1-2-16(14-17)15-4-10-20(11-5-15)31-22(25)26/h3-14,22H,1-2H2,(H,27,30)
InChIKeyFFXGLOJXJPPLJL-UHFFFAOYSA-N
XLogP6.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-3-phenylpyrazole-1-carboxamide
CID 141029463
N-[4-(difluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47162409
4-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]benzamide
CID 9405088
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide;N-(4-chlorophenyl)-4-methyl-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 161046518
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2387543
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 139656682
3-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1H-inden-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57015409
5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
CID 70408610
3-acetamido-3-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 51195341
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
CID 51944888

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide (CID 154394988) is N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide is O=C(Nc1ccc(Cl)cc1)n1ccc(C2=CCCC(c3ccc(OC(F)F)cc3)=C2)n1.
What is the InChIKey of N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide?
The InChIKey is FFXGLOJXJPPLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O2/c24-18-6-8-19(9-7-18)27-23(30)29-13-12-21(28-29)17-3-1-2-16(14-17)15-4-10-20(11-5-15)31-22(25)26/h3-14,22H,1-2H2,(H,27,30).
What are the key properties of N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide?
N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide has a molecular weight of 441.87 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[5-[4-(difluoromethoxy)phenyl]cyclohexa-1,5-dien-1-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 154394988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).