[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

C30H33N5O7 — CID 6036751

IUPAC[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)c(OC)c4)CCCC3C2c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C30H33N5O7/c1-6-33-17-22(35(37)38)28(31-33)30(36)34-29(20-11-13-24(40-3)26(16-20)42-5)21-9-7-8-19(27(21)32-34)14-18-10-12-23(39-2)25(15-18)41-4/h10-17,21,29H,6-9H2,1-5H3/b19-14+
InChIKeyPCAMQWSSCWUNDY-XMHGGMMESA-N
MW575.62 g/mol
LogP5.28
Rot. Bonds9

About [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 6036751) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID6036751
Molecular FormulaC30H33N5O7
Molecular Weight575.62 g/mol
Exact Mass575.24
IUPAC Name[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)c(OC)c4)CCCC3C2c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C30H33N5O7/c1-6-33-17-22(35(37)38)28(31-33)30(36)34-29(20-11-13-24(40-3)26(16-20)42-5)21-9-7-8-19(27(21)32-34)14-18-10-12-23(39-2)25(15-18)41-4/h10-17,21,29H,6-9H2,1-5H3/b19-14+
InChIKeyPCAMQWSSCWUNDY-XMHGGMMESA-N
XLogP5.28
TPSA130.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 6036751) is [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(OC)c(OC)c4)CCCC3C2c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is PCAMQWSSCWUNDY-XMHGGMMESA-N. The full InChI is InChI=1S/C30H33N5O7/c1-6-33-17-22(35(37)38)28(31-33)30(36)34-29(20-11-13-24(40-3)26(16-20)42-5)21-9-7-8-19(27(21)32-34)14-18-10-12-23(39-2)25(15-18)41-4/h10-17,21,29H,6-9H2,1-5H3/b19-14+.
What are the key properties of [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 575.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 6036751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).