(2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine

C20H30FN3 — CID 134377758

IUPAC(2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine
SMILESC/C=C(/F)C(=CC/C=C(\C)NC)n1nc(C2CC2)cc1C(C)CC
InChIInChI=1S/C20H30FN3/c1-6-14(3)20-13-18(16-11-12-16)23-24(20)19(17(21)7-2)10-8-9-15(4)22-5/h7,9-10,13-14,16,22H,6,8,11-12H2,1-5H3/b15-9+,17-7+,19-10?
InChIKeyVIHCWMNCNCOPEL-CSLZLVNFSA-N
MW331.48 g/mol
LogP5.50
Rot. Bonds8

About (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine

(2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine (PubChem CID 134377758) has the molecular formula C20H30FN3 and a molecular weight of 331.48 g/mol. Its IUPAC name is (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine.

Molecular Properties

Compound Name(2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine
PubChem CID134377758
Molecular FormulaC20H30FN3
Molecular Weight331.48 g/mol
Exact Mass331.24
IUPAC Name(2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine
SMILESC/C=C(/F)C(=CC/C=C(\C)NC)n1nc(C2CC2)cc1C(C)CC
InChIInChI=1S/C20H30FN3/c1-6-14(3)20-13-18(16-11-12-16)23-24(20)19(17(21)7-2)10-8-9-15(4)22-5/h7,9-10,13-14,16,22H,6,8,11-12H2,1-5H3/b15-9+,17-7+,19-10?
InChIKeyVIHCWMNCNCOPEL-CSLZLVNFSA-N
XLogP5.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
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 (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine?
The IUPAC name of (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine (CID 134377758) is (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine.
What is the SMILES notation for (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine?
The canonical SMILES for (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine is C/C=C(/F)C(=CC/C=C(\C)NC)n1nc(C2CC2)cc1C(C)CC.
What is the InChIKey of (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine?
The InChIKey is VIHCWMNCNCOPEL-CSLZLVNFSA-N. The full InChI is InChI=1S/C20H30FN3/c1-6-14(3)20-13-18(16-11-12-16)23-24(20)19(17(21)7-2)10-8-9-15(4)22-5/h7,9-10,13-14,16,22H,6,8,11-12H2,1-5H3/b15-9+,17-7+,19-10?.
What are the key properties of (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine?
(2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine has a molecular weight of 331.48 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-6-(5-butan-2-yl-3-cyclopropylpyrazol-1-yl)-7-fluoro-N-methylnona-2,5,7-trien-2-amine is sourced from PubChem (CID 134377758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).