4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C30H29FN7O3P — CID 3645798

IUPAC4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2
InChIInChI=1S/C30H29FN7O3P/c1-21-28-30(36(33-21)23-7-3-2-4-8-23)32-29(26-9-5-6-10-27(26)31)37(24-15-16-24)42(28,35-17-19-41-20-18-35)34-22-11-13-25(14-12-22)38(39)40/h2-14,24H,15-20H2,1H3
InChIKeyVTKLSZMLXPARBT-UHFFFAOYSA-N
MW585.58 g/mol
LogP6.10
Rot. Bonds6

About 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 3645798) has the molecular formula C30H29FN7O3P and a molecular weight of 585.58 g/mol. Its IUPAC name is 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID3645798
Molecular FormulaC30H29FN7O3P
Molecular Weight585.58 g/mol
Exact Mass585.21
IUPAC Name4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2
InChIInChI=1S/C30H29FN7O3P/c1-21-28-30(36(33-21)23-7-3-2-4-8-23)32-29(26-9-5-6-10-27(26)31)37(24-15-16-24)42(28,35-17-19-41-20-18-35)34-22-11-13-25(14-12-22)38(39)40/h2-14,24H,15-20H2,1H3
InChIKeyVTKLSZMLXPARBT-UHFFFAOYSA-N
XLogP6.10
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 3645798) is 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2.
What is the InChIKey of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is VTKLSZMLXPARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN7O3P/c1-21-28-30(36(33-21)23-7-3-2-4-8-23)32-29(26-9-5-6-10-27(26)31)37(24-15-16-24)42(28,35-17-19-41-20-18-35)34-22-11-13-25(14-12-22)38(39)40/h2-14,24H,15-20H2,1H3.
What are the key properties of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 585.58 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(4-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 3645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).