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

C14H8F3N5O3 — CID 3515007

IUPAC6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3N5O3/c15-14(16,17)11-10-9(6-3-1-2-4-8(6)22(23)24)7(5-18)12(19)25-13(10)21-20-11/h1-4,9H,19H2,(H,20,21)
InChIKeySEWOXIDTACDITF-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.55
Rot. Bonds2

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

6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3515007) has the molecular formula C14H8F3N5O3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3515007
Molecular FormulaC14H8F3N5O3
Molecular Weight351.24 g/mol
Exact Mass351.06
IUPAC Name6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3N5O3/c15-14(16,17)11-10-9(6-3-1-2-4-8(6)22(23)24)7(5-18)12(19)25-13(10)21-20-11/h1-4,9H,19H2,(H,20,21)
InChIKeySEWOXIDTACDITF-UHFFFAOYSA-N
XLogP2.55
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-amino-4-(2-nitrophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743726
(4R)-6-amino-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1287442
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423171
(4R)-6-amino-4-pyridin-3-yl-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 676000
6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3744790
(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279531
6-amino-3-tert-butyl-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865586
(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
(4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1302018
2-[2-[6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-6-methoxyphenoxy]acetamide
CID 3881357
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3515007) is 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SEWOXIDTACDITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O3/c15-14(16,17)11-10-9(6-3-1-2-4-8(6)22(23)24)7(5-18)12(19)25-13(10)21-20-11/h1-4,9H,19H2,(H,20,21).
What are the key properties of 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 351.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3515007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).