4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline

C18H17F2N5 — CID 167146962

IUPAC4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline
SMILESC=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)cc(N)cc1F
InChIInChI=1S/C18H17F2N5/c1-4-16-13(18(24-23-16)11-8-22-25(3)9-11)5-10(2)17-14(19)6-12(21)7-15(17)20/h4-9H,1,21H2,2-3H3,(H,23,24)/b10-5+
InChIKeyNEFUQFZXSNQZJR-BJMVGYQFSA-N
MW341.37 g/mol
LogP3.87
Rot. Bonds4

About 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline

4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline (PubChem CID 167146962) has the molecular formula C18H17F2N5 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline
PubChem CID167146962
Molecular FormulaC18H17F2N5
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline
SMILESC=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)cc(N)cc1F
InChIInChI=1S/C18H17F2N5/c1-4-16-13(18(24-23-16)11-8-22-25(3)9-11)5-10(2)17-14(19)6-12(21)7-15(17)20/h4-9H,1,21H2,2-3H3,(H,23,24)/b10-5+
InChIKeyNEFUQFZXSNQZJR-BJMVGYQFSA-N
XLogP3.87
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline?
The IUPAC name of 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline (CID 167146962) is 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline is C=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline?
The InChIKey is NEFUQFZXSNQZJR-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H17F2N5/c1-4-16-13(18(24-23-16)11-8-22-25(3)9-11)5-10(2)17-14(19)6-12(21)7-15(17)20/h4-9H,1,21H2,2-3H3,(H,23,24)/b10-5+.
What are the key properties of 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline?
4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline has a molecular weight of 341.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluoroaniline is sourced from PubChem (CID 167146962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).