(1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine

C21H26F2N4 — CID 155049168

IUPAC(1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine
SMILESC=C(C)C1=NN=C(C(CCC)/C(N)=C(C)/C=C(\N)c2c(F)cccc2F)C1
InChIInChI=1S/C21H26F2N4/c1-5-7-14(19-11-18(12(2)3)26-27-19)21(25)13(4)10-17(24)20-15(22)8-6-9-16(20)23/h6,8-10,14H,2,5,7,11,24-25H2,1,3-4H3/b17-10-,21-13-
InChIKeyXDJKHFHRKDCDAL-RNLFYIBWSA-N
MW372.46 g/mol
LogP4.69
Rot. Bonds7

About (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine

(1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine (PubChem CID 155049168) has the molecular formula C21H26F2N4 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine
PubChem CID155049168
Molecular FormulaC21H26F2N4
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine
SMILESC=C(C)C1=NN=C(C(CCC)/C(N)=C(C)/C=C(\N)c2c(F)cccc2F)C1
InChIInChI=1S/C21H26F2N4/c1-5-7-14(19-11-18(12(2)3)26-27-19)21(25)13(4)10-17(24)20-15(22)8-6-9-16(20)23/h6,8-10,14H,2,5,7,11,24-25H2,1,3-4H3/b17-10-,21-13-
InChIKeyXDJKHFHRKDCDAL-RNLFYIBWSA-N
XLogP4.69
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine (CID 155049168) is (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine is C=C(C)C1=NN=C(C(CCC)/C(N)=C(C)/C=C(\N)c2c(F)cccc2F)C1.
What is the InChIKey of (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine?
The InChIKey is XDJKHFHRKDCDAL-RNLFYIBWSA-N. The full InChI is InChI=1S/C21H26F2N4/c1-5-7-14(19-11-18(12(2)3)26-27-19)21(25)13(4)10-17(24)20-15(22)8-6-9-16(20)23/h6,8-10,14H,2,5,7,11,24-25H2,1,3-4H3/b17-10-,21-13-.
What are the key properties of (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine?
(1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine has a molecular weight of 372.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine is sourced from PubChem (CID 155049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).