3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C21H19N7O — CID 46497904

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1
InChIInChI=1S/C21H19N7O/c1-14-20(15(2)28(27-14)17-8-4-3-5-9-17)18-11-19(25-24-18)21(29)26-23-13-16-7-6-10-22-12-16/h3-13H,1-2H3,(H,24,25)(H,26,29)/b23-13+
InChIKeyUKKSTADCLIYIGP-YDZHTSKRSA-N
MW385.43 g/mol
LogP3.04
Rot. Bonds5

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 46497904) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID46497904
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1
InChIInChI=1S/C21H19N7O/c1-14-20(15(2)28(27-14)17-8-4-3-5-9-17)18-11-19(25-24-18)21(29)26-23-13-16-7-6-10-22-12-16/h3-13H,1-2H3,(H,24,25)(H,26,29)/b23-13+
InChIKeyUKKSTADCLIYIGP-YDZHTSKRSA-N
XLogP3.04
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.04
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 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 46497904) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UKKSTADCLIYIGP-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19N7O/c1-14-20(15(2)28(27-14)17-8-4-3-5-9-17)18-11-19(25-24-18)21(29)26-23-13-16-7-6-10-22-12-16/h3-13H,1-2H3,(H,24,25)(H,26,29)/b23-13+.
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46497904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).