N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine

C12H13ClFN3 — CID 82994468

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine
SMILESCC(Nc1ccn(C)n1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8(15-12-5-6-17(2)16-12)9-3-4-10(13)11(14)7-9/h3-8H,1-2H3,(H,15,16)
InChIKeySNBOLNCZWVYIFA-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.39
Rot. Bonds3

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine

N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine (PubChem CID 82994468) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine
PubChem CID82994468
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine
SMILESCC(Nc1ccn(C)n1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8(15-12-5-6-17(2)16-12)9-3-4-10(13)11(14)7-9/h3-8H,1-2H3,(H,15,16)
InChIKeySNBOLNCZWVYIFA-UHFFFAOYSA-N
XLogP3.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine (CID 82994468) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine is CC(Nc1ccn(C)n1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine?
The InChIKey is SNBOLNCZWVYIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8(15-12-5-6-17(2)16-12)9-3-4-10(13)11(14)7-9/h3-8H,1-2H3,(H,15,16).
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine has a molecular weight of 253.71 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 82994468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).