(4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one

C16H15N5O3 — CID 7796529

IUPAC(4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one
SMILESO=C1C=C[C@@H]([N+](=O)[O-])C[C@@H]1/C=N\N=C1\C[C@@H](c2ccccc2)N=N1
InChIInChI=1S/C16H15N5O3/c22-15-7-6-13(21(23)24)8-12(15)10-17-19-16-9-14(18-20-16)11-4-2-1-3-5-11/h1-7,10,12-14H,8-9H2/b17-10-,19-16-/t12-,13-,14+/m1/s1
InChIKeyVQZQCQWEANQWNJ-RRXZHEDCSA-N
MW325.33 g/mol
LogP2.76
Rot. Bonds4

About (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one

(4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one (PubChem CID 7796529) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one
PubChem CID7796529
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name(4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one
SMILESO=C1C=C[C@@H]([N+](=O)[O-])C[C@@H]1/C=N\N=C1\C[C@@H](c2ccccc2)N=N1
InChIInChI=1S/C16H15N5O3/c22-15-7-6-13(21(23)24)8-12(15)10-17-19-16-9-14(18-20-16)11-4-2-1-3-5-11/h1-7,10,12-14H,8-9H2/b17-10-,19-16-/t12-,13-,14+/m1/s1
InChIKeyVQZQCQWEANQWNJ-RRXZHEDCSA-N
XLogP2.76
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one (CID 7796529) is (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one is O=C1C=C[C@@H]([N+](=O)[O-])C[C@@H]1/C=N\N=C1\C[C@@H](c2ccccc2)N=N1.
What is the InChIKey of (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one?
The InChIKey is VQZQCQWEANQWNJ-RRXZHEDCSA-N. The full InChI is InChI=1S/C16H15N5O3/c22-15-7-6-13(21(23)24)8-12(15)10-17-19-16-9-14(18-20-16)11-4-2-1-3-5-11/h1-7,10,12-14H,8-9H2/b17-10-,19-16-/t12-,13-,14+/m1/s1.
What are the key properties of (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one?
(4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one has a molecular weight of 325.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-nitro-6-[(Z)-[(Z)-[(3S)-3-phenyl-3,4-dihydropyrazol-5-ylidene]hydrazinylidene]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 7796529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).