1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide

C18H22N4O — CID 6391064

IUPAC1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide
SMILESCC(/C=N\NC(=O)c1ccn(C)n1)=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-13(2)16-7-5-15(6-8-16)11-14(3)12-19-20-18(23)17-9-10-22(4)21-17/h5-13H,1-4H3,(H,20,23)/b14-11+,19-12-
InChIKeyFODQKRWCYYZXBZ-JKLBGJETSA-N
MW310.40 g/mol
LogP3.36
Rot. Bonds5

About 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide

1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide (PubChem CID 6391064) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide
PubChem CID6391064
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide
SMILESCC(/C=N\NC(=O)c1ccn(C)n1)=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-13(2)16-7-5-15(6-8-16)11-14(3)12-19-20-18(23)17-9-10-22(4)21-17/h5-13H,1-4H3,(H,20,23)/b14-11+,19-12-
InChIKeyFODQKRWCYYZXBZ-JKLBGJETSA-N
XLogP3.36
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide (CID 6391064) is 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide is CC(/C=N\NC(=O)c1ccn(C)n1)=C\c1ccc(C(C)C)cc1.
What is the InChIKey of 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide?
The InChIKey is FODQKRWCYYZXBZ-JKLBGJETSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13(2)16-7-5-15(6-8-16)11-14(3)12-19-20-18(23)17-9-10-22(4)21-17/h5-13H,1-4H3,(H,20,23)/b14-11+,19-12-.
What are the key properties of 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide?
1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 6391064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).