N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide

C23H22F4N4O2 — CID 155429944

IUPACN-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(-c3cc(C(C)(F)F)n(C)n3)c(N=O)c2)cc1C(C)(F)F
InChIInChI=1S/C23H22F4N4O2/c1-5-13-6-8-15(11-17(13)22(2,24)25)28-21(32)14-7-9-16(19(10-14)30-33)18-12-20(23(3,26)27)31(4)29-18/h6-12H,5H2,1-4H3,(H,28,32)
InChIKeySZTYTGMZBAAWAB-UHFFFAOYSA-N
MW462.45 g/mol
LogP6.52
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide

N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide (PubChem CID 155429944) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide
PubChem CID155429944
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC NameN-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(-c3cc(C(C)(F)F)n(C)n3)c(N=O)c2)cc1C(C)(F)F
InChIInChI=1S/C23H22F4N4O2/c1-5-13-6-8-15(11-17(13)22(2,24)25)28-21(32)14-7-9-16(19(10-14)30-33)18-12-20(23(3,26)27)31(4)29-18/h6-12H,5H2,1-4H3,(H,28,32)
InChIKeySZTYTGMZBAAWAB-UHFFFAOYSA-N
XLogP6.52
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide (CID 155429944) is N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide is CCc1ccc(NC(=O)c2ccc(-c3cc(C(C)(F)F)n(C)n3)c(N=O)c2)cc1C(C)(F)F.
What is the InChIKey of N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide?
The InChIKey is SZTYTGMZBAAWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-5-13-6-8-15(11-17(13)22(2,24)25)28-21(32)14-7-9-16(19(10-14)30-33)18-12-20(23(3,26)27)31(4)29-18/h6-12H,5H2,1-4H3,(H,28,32).
What are the key properties of N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide?
N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide has a molecular weight of 462.45 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)-4-ethylphenyl]-4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]-3-nitrosobenzamide is sourced from PubChem (CID 155429944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).