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

C16H15N5O3 — CID 672885

IUPAC(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)c1[nH]nc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H15N5O3/c1-8(2)14-13-12(9-3-5-10(6-4-9)21(22)23)11(7-17)15(18)24-16(13)20-19-14/h3-6,8,12H,18H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyRHPJZOQKEKJTPZ-LBPRGKRZSA-N
MW325.33 g/mol
LogP2.66
Rot. Bonds3

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

(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 672885) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID672885
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)c1[nH]nc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H15N5O3/c1-8(2)14-13-12(9-3-5-10(6-4-9)21(22)23)11(7-17)15(18)24-16(13)20-19-14/h3-6,8,12H,18H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyRHPJZOQKEKJTPZ-LBPRGKRZSA-N
XLogP2.66
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.66
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-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4620955
(4R)-6-amino-4-(furan-3-yl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40608116
(4S)-6-amino-3-tert-butyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701585
(4R)-6-amino-3-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086198
(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-3-(3-nitrophenyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1371381
6-amino-4-[4-[6-amino-5-cyano-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3402751
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1203478
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 683071
[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 4081281
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 672885) is (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC(C)c1[nH]nc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is RHPJZOQKEKJTPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-8(2)14-13-12(9-3-5-10(6-4-9)21(22)23)11(7-17)15(18)24-16(13)20-19-14/h3-6,8,12H,18H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 325.33 g/mol, XLogP of 2.66, 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-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 672885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).