4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide

C17H23FN4O — CID 142995110

IUPAC4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide
SMILESC=C(F)/C=C\C(=C/C)NC(=O)c1[nH]ncc1NC1CCCCC1
InChIInChI=1S/C17H23FN4O/c1-3-13(10-9-12(2)18)21-17(23)16-15(11-19-22-16)20-14-7-5-4-6-8-14/h3,9-11,14,20H,2,4-8H2,1H3,(H,19,22)(H,21,23)/b10-9-,13-3+
InChIKeyIZKLJTFUASKRSD-VWBNHAHASA-N
MW318.40 g/mol
LogP3.83
Rot. Bonds6

About 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide

4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 142995110) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID142995110
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide
SMILESC=C(F)/C=C\C(=C/C)NC(=O)c1[nH]ncc1NC1CCCCC1
InChIInChI=1S/C17H23FN4O/c1-3-13(10-9-12(2)18)21-17(23)16-15(11-19-22-16)20-14-7-5-4-6-8-14/h3,9-11,14,20H,2,4-8H2,1H3,(H,19,22)(H,21,23)/b10-9-,13-3+
InChIKeyIZKLJTFUASKRSD-VWBNHAHASA-N
XLogP3.83
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide (CID 142995110) is 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide is C=C(F)/C=C\C(=C/C)NC(=O)c1[nH]ncc1NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is IZKLJTFUASKRSD-VWBNHAHASA-N. The full InChI is InChI=1S/C17H23FN4O/c1-3-13(10-9-12(2)18)21-17(23)16-15(11-19-22-16)20-14-7-5-4-6-8-14/h3,9-11,14,20H,2,4-8H2,1H3,(H,19,22)(H,21,23)/b10-9-,13-3+.
What are the key properties of 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide?
4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142995110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).