(6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine

C19H28ClF2N3 — CID 134466623

IUPAC(6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine
SMILESC=C/C(Cl)=C(CC(CCCNC)c1cn[nH]c1C(C)(F)F)\C(C)=C/C
InChIInChI=1S/C19H28ClF2N3/c1-6-13(3)15(17(20)7-2)11-14(9-8-10-23-5)16-12-24-25-18(16)19(4,21)22/h6-7,12,14,23H,2,8-11H2,1,3-5H3,(H,24,25)/b13-6-,17-15+
InChIKeyNGSSAYUIUHUWBK-SOPGMWILSA-N
MW371.90 g/mol
LogP5.64
Rot. Bonds10

About (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine

(6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine (PubChem CID 134466623) has the molecular formula C19H28ClF2N3 and a molecular weight of 371.90 g/mol. Its IUPAC name is (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine.

Molecular Properties

Compound Name(6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine
PubChem CID134466623
Molecular FormulaC19H28ClF2N3
Molecular Weight371.90 g/mol
Exact Mass371.19
IUPAC Name(6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine
SMILESC=C/C(Cl)=C(CC(CCCNC)c1cn[nH]c1C(C)(F)F)\C(C)=C/C
InChIInChI=1S/C19H28ClF2N3/c1-6-13(3)15(17(20)7-2)11-14(9-8-10-23-5)16-12-24-25-18(16)19(4,21)22/h6-7,12,14,23H,2,8-11H2,1,3-5H3,(H,24,25)/b13-6-,17-15+
InChIKeyNGSSAYUIUHUWBK-SOPGMWILSA-N
XLogP5.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.90
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine?
The IUPAC name of (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine (CID 134466623) is (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine.
What is the SMILES notation for (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine?
The canonical SMILES for (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine is C=C/C(Cl)=C(CC(CCCNC)c1cn[nH]c1C(C)(F)F)\C(C)=C/C.
What is the InChIKey of (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine?
The InChIKey is NGSSAYUIUHUWBK-SOPGMWILSA-N. The full InChI is InChI=1S/C19H28ClF2N3/c1-6-13(3)15(17(20)7-2)11-14(9-8-10-23-5)16-12-24-25-18(16)19(4,21)22/h6-7,12,14,23H,2,8-11H2,1,3-5H3,(H,24,25)/b13-6-,17-15+.
What are the key properties of (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine?
(6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine has a molecular weight of 371.90 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(Z)-but-2-en-2-yl]-7-chloro-4-[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]-N-methylnona-6,8-dien-1-amine is sourced from PubChem (CID 134466623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).