2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine

C22H20F2N4 — CID 71084121

IUPAC2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1NC1C=CC(F)=CC1
InChIInChI=1S/C22H20F2N4/c1-25-20-11-4-15(12-21(20)27-18-9-7-17(24)8-10-18)19-13-26-28-22(19)14-2-5-16(23)6-3-14/h2-9,11-13,18,25,27H,10H2,1H3,(H,26,28)
InChIKeyZRWXOZPDKQRYOI-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.52
Rot. Bonds5

About 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine

2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine (PubChem CID 71084121) has the molecular formula C22H20F2N4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine
PubChem CID71084121
Molecular FormulaC22H20F2N4
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1NC1C=CC(F)=CC1
InChIInChI=1S/C22H20F2N4/c1-25-20-11-4-15(12-21(20)27-18-9-7-17(24)8-10-18)19-13-26-28-22(19)14-2-5-16(23)6-3-14/h2-9,11-13,18,25,27H,10H2,1H3,(H,26,28)
InChIKeyZRWXOZPDKQRYOI-UHFFFAOYSA-N
XLogP5.52
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine with MolForge

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Related Compounds

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1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
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1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
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N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-ethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine (CID 71084121) is 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine is CNc1ccc(-c2cn[nH]c2-c2ccc(F)cc2)cc1NC1C=CC(F)=CC1.
What is the InChIKey of 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine?
The InChIKey is ZRWXOZPDKQRYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4/c1-25-20-11-4-15(12-21(20)27-18-9-7-17(24)8-10-18)19-13-26-28-22(19)14-2-5-16(23)6-3-14/h2-9,11-13,18,25,27H,10H2,1H3,(H,26,28).
What are the key properties of 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine?
2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine has a molecular weight of 378.43 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorocyclohexa-2,4-dien-1-yl)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 71084121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).