1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine

C13H18FN3 — CID 135232912

IUPAC1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
SMILESCNc1ccn(C2=CC(F)C(C(C)C)C=C2)n1
InChIInChI=1S/C13H18FN3/c1-9(2)11-5-4-10(8-12(11)14)17-7-6-13(15-3)16-17/h4-9,11-12H,1-3H3,(H,15,16)
InChIKeyGHCIFQLHLOQWCC-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.95
Rot. Bonds3

About 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine

1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine (PubChem CID 135232912) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine.

Molecular Properties

Compound Name1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
PubChem CID135232912
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
SMILESCNc1ccn(C2=CC(F)C(C(C)C)C=C2)n1
InChIInChI=1S/C13H18FN3/c1-9(2)11-5-4-10(8-12(11)14)17-7-6-13(15-3)16-17/h4-9,11-12H,1-3H3,(H,15,16)
InChIKeyGHCIFQLHLOQWCC-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine?
The IUPAC name of 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine (CID 135232912) is 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine.
What is the SMILES notation for 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine?
The canonical SMILES for 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine is CNc1ccn(C2=CC(F)C(C(C)C)C=C2)n1.
What is the InChIKey of 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine?
The InChIKey is GHCIFQLHLOQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-9(2)11-5-4-10(8-12(11)14)17-7-6-13(15-3)16-17/h4-9,11-12H,1-3H3,(H,15,16).
What are the key properties of 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine?
1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine has a molecular weight of 235.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine is sourced from PubChem (CID 135232912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).