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

C19H11ClFN5O3 — CID 1279484

IUPAC(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c2[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C19H11ClFN5O3/c20-12-5-2-6-13(21)15(12)14-11(8-22)18(23)29-19-16(14)17(24-25-19)9-3-1-4-10(7-9)26(27)28/h1-7,14H,23H2,(H,24,25)/t14-/m1/s1
InChIKeyGVOZVGNRSBXGCI-CQSZACIVSA-N
MW411.78 g/mol
LogP4.00
Rot. Bonds3

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

(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1279484) has the molecular formula C19H11ClFN5O3 and a molecular weight of 411.78 g/mol. Its IUPAC name is (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1279484
Molecular FormulaC19H11ClFN5O3
Molecular Weight411.78 g/mol
Exact Mass411.05
IUPAC Name(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c2[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C19H11ClFN5O3/c20-12-5-2-6-13(21)15(12)14-11(8-22)18(23)29-19-16(14)17(24-25-19)9-3-1-4-10(7-9)26(27)28/h1-7,14H,23H2,(H,24,25)/t14-/m1/s1
InChIKeyGVOZVGNRSBXGCI-CQSZACIVSA-N
XLogP4.00
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 54.00
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

(4R)-6-amino-3-(3-nitrophenyl)-4-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844732
(4S)-6-amino-3-(3-nitrophenyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1371381
(4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 92848175
(4R)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1414854
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212319
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212318
6-amino-4-(2-chloro-6-fluorophenyl)-3-pyridin-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 630398
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213934
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1203478
(4S)-6-amino-3-(4-ethoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423873
(4S)-6-amino-4-(2,3-dichlorophenyl)-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212611
(4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 51618554

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1279484) is (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c2[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is GVOZVGNRSBXGCI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H11ClFN5O3/c20-12-5-2-6-13(21)15(12)14-11(8-22)18(23)29-19-16(14)17(24-25-19)9-3-1-4-10(7-9)26(27)28/h1-7,14H,23H2,(H,24,25)/t14-/m1/s1.
What are the key properties of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 411.78 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).