N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine

C12H13ClFN3 — CID 114251859

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine
SMILESCCn1ccc(NCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H13ClFN3/c1-2-17-6-5-12(16-17)15-8-9-3-4-10(13)7-11(9)14/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeySWWIDAWAUGDDBR-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.31
Rot. Bonds4

About N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine

N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine (PubChem CID 114251859) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine
PubChem CID114251859
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine
SMILESCCn1ccc(NCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H13ClFN3/c1-2-17-6-5-12(16-17)15-8-9-3-4-10(13)7-11(9)14/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeySWWIDAWAUGDDBR-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine (CID 114251859) is N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine is CCn1ccc(NCc2ccc(Cl)cc2F)n1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine?
The InChIKey is SWWIDAWAUGDDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-2-17-6-5-12(16-17)15-8-9-3-4-10(13)7-11(9)14/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine has a molecular weight of 253.71 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-1-ethylpyrazol-3-amine is sourced from PubChem (CID 114251859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).