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

C14H11N5O3 — CID 675925

IUPAC(4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2
InChIInChI=1S/C14H11N5O3/c1-7-11-12(8-4-2-3-5-10(8)19(20)21)9(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyMMQUVWFVRTWNKN-LBPRGKRZSA-N
MW297.27 g/mol
LogP1.84
Rot. Bonds2

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

(4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 675925) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID675925
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name(4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2
InChIInChI=1S/C14H11N5O3/c1-7-11-12(8-4-2-3-5-10(8)19(20)21)9(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyMMQUVWFVRTWNKN-LBPRGKRZSA-N
XLogP1.84
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.84
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

6-Amino-3-methyl-4-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 651013
6-Amino-4-(2-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600140
6-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600131
6-Amino-1,4-dihydro-3-methyl-4-(3-nitrophenyl)pyrano[2,3-c]pyrazole-5-carbonitrile
CID 2737745
6-amino-3-methyl-4-(4-nitrophenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 2813678
6-Amino-4-(4-hydroxy-3-nitrophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 145991600
6-Amino-4-(4-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600141
6-Amino-4-phenyl-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 608925
6-Amino-4-benzyl-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 644636
6-Amino-4-benzyl-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660671
6-amino-3-methyl-4'-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,1'-cyclohexane]-5-carbonitrile
CID 973740
6-Amino-4-isopropyl-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2881578

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 675925) is (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is MMQUVWFVRTWNKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-7-11-12(8-4-2-3-5-10(8)19(20)21)9(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 297.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 675925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).