1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide

C21H22N6O — CID 143035610

IUPAC1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide
SMILESC=CN(/N=C\C)c1cccc(-c2ccc(-n3cc(C(N)=O)c(NC)n3)cc2)c1
InChIInChI=1S/C21H22N6O/c1-4-24-26(5-2)18-8-6-7-16(13-18)15-9-11-17(12-10-15)27-14-19(20(22)28)21(23-3)25-27/h4-14H,2H2,1,3H3,(H2,22,28)(H,23,25)/b24-4-
InChIKeyPCCCAILCIHMGRW-QDPJQKAKSA-N
MW374.45 g/mol
LogP3.64
Rot. Bonds7

About 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide

1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide (PubChem CID 143035610) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide
PubChem CID143035610
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide
SMILESC=CN(/N=C\C)c1cccc(-c2ccc(-n3cc(C(N)=O)c(NC)n3)cc2)c1
InChIInChI=1S/C21H22N6O/c1-4-24-26(5-2)18-8-6-7-16(13-18)15-9-11-17(12-10-15)27-14-19(20(22)28)21(23-3)25-27/h4-14H,2H2,1,3H3,(H2,22,28)(H,23,25)/b24-4-
InChIKeyPCCCAILCIHMGRW-QDPJQKAKSA-N
XLogP3.64
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide (CID 143035610) is 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide is C=CN(/N=C\C)c1cccc(-c2ccc(-n3cc(C(N)=O)c(NC)n3)cc2)c1.
What is the InChIKey of 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide?
The InChIKey is PCCCAILCIHMGRW-QDPJQKAKSA-N. The full InChI is InChI=1S/C21H22N6O/c1-4-24-26(5-2)18-8-6-7-16(13-18)15-9-11-17(12-10-15)27-14-19(20(22)28)21(23-3)25-27/h4-14H,2H2,1,3H3,(H2,22,28)(H,23,25)/b24-4-.
What are the key properties of 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide?
1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[ethenyl-[(Z)-ethylideneamino]amino]phenyl]phenyl]-3-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 143035610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).