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

C21H17N5O4 — CID 1423171

IUPAC(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H17N5O4/c1-2-29-13-9-7-12(8-10-13)19-18-17(14-5-3-4-6-16(14)26(27)28)15(11-22)20(23)30-21(18)25-24-19/h3-10,17H,2,23H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyHENFJCNHOTXPOW-QGZVFWFLSA-N
MW403.40 g/mol
LogP3.60
Rot. Bonds5

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

(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1423171) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1423171
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H17N5O4/c1-2-29-13-9-7-12(8-10-13)19-18-17(14-5-3-4-6-16(14)26(27)28)15(11-22)20(23)30-21(18)25-24-19/h3-10,17H,2,23H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyHENFJCNHOTXPOW-QGZVFWFLSA-N
XLogP3.60
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1287442
(4S)-6-amino-3-(4-ethoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423873
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797
(4S)-6-amino-4-(2-nitrophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743726
6-amino-4-(2-ethoxyphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3602260
(4R)-6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1387350
6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4871732
6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3966594
6-amino-3-(4-methoxyphenyl)-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838537
6-amino-4-(2-butoxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961940
6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3515007
6-amino-3-(4-ethoxyphenyl)-4-(2-methoxynaphthalen-1-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3437186

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1423171) is (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is HENFJCNHOTXPOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-2-29-13-9-7-12(8-10-13)19-18-17(14-5-3-4-6-16(14)26(27)28)15(11-22)20(23)30-21(18)25-24-19/h3-10,17H,2,23H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1423171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).