4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine

C16H11BrF3N3 — CID 11494671

IUPAC4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(Br)c1Nc1ccc(-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C16H11BrF3N3/c1-23-16(11(17)8-21-23)22-15-5-3-10(7-14(15)20)9-2-4-12(18)13(19)6-9/h2-8,22H,1H3
InChIKeyMDFGCVBODKRONZ-UHFFFAOYSA-N
MW382.18 g/mol
LogP5.01
Rot. Bonds3

About 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine

4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine (PubChem CID 11494671) has the molecular formula C16H11BrF3N3 and a molecular weight of 382.18 g/mol. Its IUPAC name is 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine
PubChem CID11494671
Molecular FormulaC16H11BrF3N3
Molecular Weight382.18 g/mol
Exact Mass381.01
IUPAC Name4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(Br)c1Nc1ccc(-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C16H11BrF3N3/c1-23-16(11(17)8-21-23)22-15-5-3-10(7-14(15)20)9-2-4-12(18)13(19)6-9/h2-8,22H,1H3
InChIKeyMDFGCVBODKRONZ-UHFFFAOYSA-N
XLogP5.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.18
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diphenyl-1H-pyrazol-5-amine
CID 4669245
4-(3-methylphenyl)-1-phenyl-1H-pyrazol-5-ylamine
CID 2764841
4-(4-Methylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 2764845
4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 2764851
4-phenyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 4315883
3-(4-fluorophenyl)-5-methylidene-6-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-amine
CID 135894588
1-(4-(Trifluoromethyl)phenyl)-1H-pyrazol-5-amine
CID 12763784
N-(2,4-Difluorophenyl)-N'-[1-(2-fluorobenzyl)-1H-pyrazol-3-YL]urea
CID 2955816
1-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 4593193
1-[4-(butan-2-yl)phenyl]-3-[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]thiourea
CID 2954626
N-(3-fluorophenyl)-N'-{1-[1-(2-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea
CID 45200333
N-[(2,4-difluorophenyl)methyl]-1-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 71847986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine (CID 11494671) is 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine is Cn1ncc(Br)c1Nc1ccc(-c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine?
The InChIKey is MDFGCVBODKRONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3/c1-23-16(11(17)8-21-23)22-15-5-3-10(7-14(15)20)9-2-4-12(18)13(19)6-9/h2-8,22H,1H3.
What are the key properties of 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine?
4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine has a molecular weight of 382.18 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 11494671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).