1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole

C34H50FN3 — CID 143621384

IUPAC1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole
SMILESC=C(C)c1ccc(-c2cn[nH]c2)c(C)c1.C=C(CCCCN)CC[C@@H](C)CC.CCCc1cccc(F)c1
InChIInChI=1S/C13H14N2.C12H25N.C9H11F/c1-9(2)11-4-5-13(10(3)6-11)12-7-14-15-8-12;1-4-11(2)8-9-12(3)7-5-6-10-13;1-2-4-8-5-3-6-9(10)7-8/h4-8H,1H2,2-3H3,(H,14,15);11H,3-10,13H2,1-2H3;3,5-7H,2,4H2,1H3/t;11-;/m.0./s1
InChIKeyUOOIOGFEMVGHSU-FIQJOUIFSA-N
MW519.79 g/mol
LogP9.69
Rot. Bonds12

About 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole

1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole (PubChem CID 143621384) has the molecular formula C34H50FN3 and a molecular weight of 519.79 g/mol. Its IUPAC name is 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole
PubChem CID143621384
Molecular FormulaC34H50FN3
Molecular Weight519.79 g/mol
Exact Mass519.40
IUPAC Name1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole
SMILESC=C(C)c1ccc(-c2cn[nH]c2)c(C)c1.C=C(CCCCN)CC[C@@H](C)CC.CCCc1cccc(F)c1
InChIInChI=1S/C13H14N2.C12H25N.C9H11F/c1-9(2)11-4-5-13(10(3)6-11)12-7-14-15-8-12;1-4-11(2)8-9-12(3)7-5-6-10-13;1-2-4-8-5-3-6-9(10)7-8/h4-8H,1H2,2-3H3,(H,14,15);11H,3-10,13H2,1-2H3;3,5-7H,2,4H2,1H3/t;11-;/m.0./s1
InChIKeyUOOIOGFEMVGHSU-FIQJOUIFSA-N
XLogP9.69
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.79
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole?
The IUPAC name of 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole (CID 143621384) is 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole.
What is the SMILES notation for 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole?
The canonical SMILES for 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole is C=C(C)c1ccc(-c2cn[nH]c2)c(C)c1.C=C(CCCCN)CC[C@@H](C)CC.CCCc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole?
The InChIKey is UOOIOGFEMVGHSU-FIQJOUIFSA-N. The full InChI is InChI=1S/C13H14N2.C12H25N.C9H11F/c1-9(2)11-4-5-13(10(3)6-11)12-7-14-15-8-12;1-4-11(2)8-9-12(3)7-5-6-10-13;1-2-4-8-5-3-6-9(10)7-8/h4-8H,1H2,2-3H3,(H,14,15);11H,3-10,13H2,1-2H3;3,5-7H,2,4H2,1H3/t;11-;/m.0./s1.
What are the key properties of 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole?
1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole has a molecular weight of 519.79 g/mol, XLogP of 9.69, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-propylbenzene;(8S)-8-methyl-5-methylidenedecan-1-amine;4-(2-methyl-4-prop-1-en-2-ylphenyl)-1H-pyrazole is sourced from PubChem (CID 143621384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).