6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C14H7BrF4N4O — CID 3744790

IUPAC6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2C1c1cc(Br)ccc1F
InChIInChI=1S/C14H7BrF4N4O/c15-5-1-2-8(16)6(3-5)9-7(4-20)12(21)24-13-10(9)11(22-23-13)14(17,18)19/h1-3,9H,21H2,(H,22,23)
InChIKeyCJABCVQXFICXRA-UHFFFAOYSA-N
MW403.13 g/mol
LogP3.55
Rot. Bonds1

About 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3744790) has the molecular formula C14H7BrF4N4O and a molecular weight of 403.13 g/mol. Its IUPAC name is 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3744790
Molecular FormulaC14H7BrF4N4O
Molecular Weight403.13 g/mol
Exact Mass401.97
IUPAC Name6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2C1c1cc(Br)ccc1F
InChIInChI=1S/C14H7BrF4N4O/c15-5-1-2-8(16)6(3-5)9-7(4-20)12(21)24-13-10(9)11(22-23-13)14(17,18)19/h1-3,9H,21H2,(H,22,23)
InChIKeyCJABCVQXFICXRA-UHFFFAOYSA-N
XLogP3.55
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.13
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-4-(5-chloro-2-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3904581
(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 914266
(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2004154
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 941426
6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3515007
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874
(4R)-6-amino-4-pyridin-3-yl-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 676000
(4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114934
(4R)-6-amino-3-tert-butyl-4-(2,6-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 947770
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4039349
6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2942320

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3744790) is 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2C1c1cc(Br)ccc1F.
What is the InChIKey of 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is CJABCVQXFICXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF4N4O/c15-5-1-2-8(16)6(3-5)9-7(4-20)12(21)24-13-10(9)11(22-23-13)14(17,18)19/h1-3,9H,21H2,(H,22,23).
What are the key properties of 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 403.13 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3744790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).