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

C14H10ClN5O3 — CID 683071

IUPAC(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@H](c1cc([N+](=O)[O-])ccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C14H10ClN5O3/c1-6-11-12(8-4-7(20(21)22)2-3-10(8)15)9(5-16)13(17)23-14(11)19-18-6/h2-4,12H,17H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyGXBPKXBRSBNOOA-GFCCVEGCSA-N
MW331.72 g/mol
LogP2.50
Rot. Bonds2

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

(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 683071) has the molecular formula C14H10ClN5O3 and a molecular weight of 331.72 g/mol. Its IUPAC name is (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID683071
Molecular FormulaC14H10ClN5O3
Molecular Weight331.72 g/mol
Exact Mass331.05
IUPAC Name(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@H](c1cc([N+](=O)[O-])ccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C14H10ClN5O3/c1-6-11-12(8-4-7(20(21)22)2-3-10(8)15)9(5-16)13(17)23-14(11)19-18-6/h2-4,12H,17H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyGXBPKXBRSBNOOA-GFCCVEGCSA-N
XLogP2.50
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.50
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-4-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 854124
(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126141830
(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1374279
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4S)-6-amino-3-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547
(4R)-6-amino-3-tert-butyl-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7182507
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885
(4S)-6-amino-3-tert-butyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701585
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279484
(4S)-6-amino-3-methyl-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 719869
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 683071) is (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@H](c1cc([N+](=O)[O-])ccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is GXBPKXBRSBNOOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H10ClN5O3/c1-6-11-12(8-4-7(20(21)22)2-3-10(8)15)9(5-16)13(17)23-14(11)19-18-6/h2-4,12H,17H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 331.72 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 683071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).