1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine

C17H21FN4 — CID 137458335

IUPAC1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine
SMILESC=C/C(F)=C(\C)c1c(C)nn(C)c1Nc1ccc(C)cc1N
InChIInChI=1S/C17H21FN4/c1-6-13(18)11(3)16-12(4)21-22(5)17(16)20-15-8-7-10(2)9-14(15)19/h6-9,20H,1,19H2,2-5H3/b13-11-
InChIKeyKCPGCYLZCRYJMG-QBFSEMIESA-N
MW300.38 g/mol
LogP4.25
Rot. Bonds4

About 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine

1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine (PubChem CID 137458335) has the molecular formula C17H21FN4 and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine
PubChem CID137458335
Molecular FormulaC17H21FN4
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC Name1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine
SMILESC=C/C(F)=C(\C)c1c(C)nn(C)c1Nc1ccc(C)cc1N
InChIInChI=1S/C17H21FN4/c1-6-13(18)11(3)16-12(4)21-22(5)17(16)20-15-8-7-10(2)9-14(15)19/h6-9,20H,1,19H2,2-5H3/b13-11-
InChIKeyKCPGCYLZCRYJMG-QBFSEMIESA-N
XLogP4.25
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine (CID 137458335) is 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine is C=C/C(F)=C(\C)c1c(C)nn(C)c1Nc1ccc(C)cc1N.
What is the InChIKey of 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine?
The InChIKey is KCPGCYLZCRYJMG-QBFSEMIESA-N. The full InChI is InChI=1S/C17H21FN4/c1-6-13(18)11(3)16-12(4)21-22(5)17(16)20-15-8-7-10(2)9-14(15)19/h6-9,20H,1,19H2,2-5H3/b13-11-.
What are the key properties of 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine?
1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine has a molecular weight of 300.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(2Z)-3-fluoropenta-2,4-dien-2-yl]-1,3-dimethylpyrazol-5-yl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 137458335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).