3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane

C28H33ClFN9O — CID 144711160

About 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane

3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane (PubChem CID 144711160) has the molecular formula C28H33ClFN9O and a molecular weight of 566.09 g/mol. Its IUPAC name is 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane.

Molecular Properties

• Compound Name: 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane
• PubChem CID: 144711160
• Molecular Formula: C28H33ClFN9O
• Molecular Weight: 566.09 g/mol
• Exact Mass: 565.25
• IUPAC Name: 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane
• SMILES: C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(c2ccccc2)CC1)Nc1cc(N)[nH]n1.CF
• InChI: InChI=1S/C27H30ClN9O.CH3F/c1-18-14-20-21(32-18)8-9-22(27(20)28)38-17-31-26(16-24(30-2)33-25-15-23(29)34-35-25)37-12-10-36(11-13-37)19-6-4-3-5-7-19;1-2/h3-9,14-16,32H,2,10-13,17H2,1H3,(H4,29,33,34,35);1H3/b24-16+,31-26+
• InChIKey: GCUHCMILQCPHEO-QWVYFQKLSA-N
• XLogP: 5.23
• TPSA: 122.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.09
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane?

The IUPAC name of 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane (CID 144711160) is 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane.

What is the SMILES notation for 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane?

The canonical SMILES for 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(c2ccccc2)CC1)Nc1cc(N)[nH]n1.CF.

What is the InChIKey of 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane?

The InChIKey is GCUHCMILQCPHEO-QWVYFQKLSA-N. The full InChI is InChI=1S/C27H30ClN9O.CH3F/c1-18-14-20-21(32-18)8-9-22(27(20)28)38-17-31-26(16-24(30-2)33-25-15-23(29)34-35-25)37-12-10-36(11-13-37)19-6-4-3-5-7-19;1-2/h3-9,14-16,32H,2,10-13,17H2,1H3,(H4,29,33,34,35);1H3/b24-16+,31-26+;.

What are the key properties of 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane?

3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane has a molecular weight of 566.09 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane is sourced from PubChem (CID 144711160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).