(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine

C11H11ClFN3 — CID 71247330

IUPAC(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc([C@@H](N)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H11ClFN3/c1-16-5-4-10(15-16)11(14)7-2-3-8(12)9(13)6-7/h2-6,11H,14H2,1H3/t11-/m0/s1
InChIKeyWAKQNVBXOVKCGH-NSHDSACASA-N
MW239.68 g/mol
LogP2.26
Rot. Bonds2

About (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine

(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine (PubChem CID 71247330) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine
PubChem CID71247330
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc([C@@H](N)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H11ClFN3/c1-16-5-4-10(15-16)11(14)7-2-3-8(12)9(13)6-7/h2-6,11H,14H2,1H3/t11-/m0/s1
InChIKeyWAKQNVBXOVKCGH-NSHDSACASA-N
XLogP2.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine (CID 71247330) is (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine is Cn1ccc([C@@H](N)c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is WAKQNVBXOVKCGH-NSHDSACASA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-16-5-4-10(15-16)11(14)7-2-3-8(12)9(13)6-7/h2-6,11H,14H2,1H3/t11-/m0/s1.
What are the key properties of (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 239.68 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 71247330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).