N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

C25H22F5N3 — CID 101244110

IUPACN,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCCN(CC)c1ccc([C@@H]2CC(c3ccccc3)=NN2c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C25H22F5N3/c1-3-32(4-2)17-12-10-16(11-13-17)19-14-18(15-8-6-5-7-9-15)31-33(19)25-23(29)21(27)20(26)22(28)24(25)30/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyHPGUAMUWGASRRE-IBGZPJMESA-N
MW459.46 g/mol
LogP6.58
Rot. Bonds6

About N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 101244110) has the molecular formula C25H22F5N3 and a molecular weight of 459.46 g/mol. Its IUPAC name is N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID101244110
Molecular FormulaC25H22F5N3
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC NameN,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCCN(CC)c1ccc([C@@H]2CC(c3ccccc3)=NN2c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C25H22F5N3/c1-3-32(4-2)17-12-10-16(11-13-17)19-14-18(15-8-6-5-7-9-15)31-33(19)25-23(29)21(27)20(26)22(28)24(25)30/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyHPGUAMUWGASRRE-IBGZPJMESA-N
XLogP6.58
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (CID 101244110) is N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is CCN(CC)c1ccc([C@@H]2CC(c3ccccc3)=NN2c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is HPGUAMUWGASRRE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22F5N3/c1-3-32(4-2)17-12-10-16(11-13-17)19-14-18(15-8-6-5-7-9-15)31-33(19)25-23(29)21(27)20(26)22(28)24(25)30/h5-13,19H,3-4,14H2,1-2H3/t19-/m0/s1.
What are the key properties of N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 459.46 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 101244110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).