5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile

C20H13ClFN7 — CID 136621820

IUPAC5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2cn[nH]c2-c2ccc(F)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C20H13ClFN7/c21-14-2-1-3-16(8-14)26-20-17(9-23)19(28-29-20)24-10-13-11-25-27-18(13)12-4-6-15(22)7-5-12/h1-8,10-11H,(H,25,27)(H2,26,28,29)/b24-10+
InChIKeyAJHZVTNNNAZJBP-YSURURNPSA-N
MW405.82 g/mol
LogP4.96
Rot. Bonds5

About 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 136621820) has the molecular formula C20H13ClFN7 and a molecular weight of 405.82 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID136621820
Molecular FormulaC20H13ClFN7
Molecular Weight405.82 g/mol
Exact Mass405.09
IUPAC Name5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2cn[nH]c2-c2ccc(F)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C20H13ClFN7/c21-14-2-1-3-16(8-14)26-20-17(9-23)19(28-29-20)24-10-13-11-25-27-18(13)12-4-6-15(22)7-5-12/h1-8,10-11H,(H,25,27)(H2,26,28,29)/b24-10+
InChIKeyAJHZVTNNNAZJBP-YSURURNPSA-N
XLogP4.96
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile (CID 136621820) is 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2cn[nH]c2-c2ccc(F)cc2)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is AJHZVTNNNAZJBP-YSURURNPSA-N. The full InChI is InChI=1S/C20H13ClFN7/c21-14-2-1-3-16(8-14)26-20-17(9-23)19(28-29-20)24-10-13-11-25-27-18(13)12-4-6-15(22)7-5-12/h1-8,10-11H,(H,25,27)(H2,26,28,29)/b24-10+.
What are the key properties of 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 405.82 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 136621820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).