3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine

C14H18FN3 — CID 43158703

IUPAC3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine
SMILESCn1nc(C(C)(C)C)c(-c2cccc(F)c2)c1N
InChIInChI=1S/C14H18FN3/c1-14(2,3)12-11(13(16)18(4)17-12)9-6-5-7-10(15)8-9/h5-8H,16H2,1-4H3
InChIKeyKXKJNIGKZZZPMQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.11
Rot. Bonds1

About 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine

3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine (PubChem CID 43158703) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine
PubChem CID43158703
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine
SMILESCn1nc(C(C)(C)C)c(-c2cccc(F)c2)c1N
InChIInChI=1S/C14H18FN3/c1-14(2,3)12-11(13(16)18(4)17-12)9-6-5-7-10(15)8-9/h5-8H,16H2,1-4H3
InChIKeyKXKJNIGKZZZPMQ-UHFFFAOYSA-N
XLogP3.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine (CID 43158703) is 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine is Cn1nc(C(C)(C)C)c(-c2cccc(F)c2)c1N.
What is the InChIKey of 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine?
The InChIKey is KXKJNIGKZZZPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-14(2,3)12-11(13(16)18(4)17-12)9-6-5-7-10(15)8-9/h5-8H,16H2,1-4H3.
What are the key properties of 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine?
3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine has a molecular weight of 247.32 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(3-fluorophenyl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 43158703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).