1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide

C19H19N5O2S — CID 7308643

IUPAC1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccn(C)n1)c1cccc(NC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H19N5O2S/c1-12-7-8-17(27-12)19(26)20-15-6-4-5-14(11-15)13(2)21-22-18(25)16-9-10-24(3)23-16/h4-11H,1-3H3,(H,20,26)(H,22,25)/b21-13+
InChIKeyDKZXIBWHPHPGMO-FYJGNVAPSA-N
MW381.46 g/mol
LogP3.20
Rot. Bonds5

About 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide

1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide (PubChem CID 7308643) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide
PubChem CID7308643
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccn(C)n1)c1cccc(NC(=O)c2ccc(C)s2)c1
InChIInChI=1S/C19H19N5O2S/c1-12-7-8-17(27-12)19(26)20-15-6-4-5-14(11-15)13(2)21-22-18(25)16-9-10-24(3)23-16/h4-11H,1-3H3,(H,20,26)(H,22,25)/b21-13+
InChIKeyDKZXIBWHPHPGMO-FYJGNVAPSA-N
XLogP3.20
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.20
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-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide (CID 7308643) is 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide is C/C(=N\NC(=O)c1ccn(C)n1)c1cccc(NC(=O)c2ccc(C)s2)c1.
What is the InChIKey of 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
The InChIKey is DKZXIBWHPHPGMO-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-7-8-17(27-12)19(26)20-15-6-4-5-14(11-15)13(2)21-22-18(25)16-9-10-24(3)23-16/h4-11H,1-3H3,(H,20,26)(H,22,25)/b21-13+.
What are the key properties of 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide?
1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(E)-1-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]ethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 7308643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).