4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride

C11H12Cl2FN3 — CID 136711504

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride
SMILESCc1[nH][nH+]c(N)c1Cc1c(F)cccc1Cl.[Cl-]
InChIInChI=1S/C11H11ClFN3.ClH/c1-6-7(11(14)16-15-6)5-8-9(12)3-2-4-10(8)13;/h2-4H,5H2,1H3,(H3,14,15,16);1H
InChIKeyTVSGULJQRHXNPN-UHFFFAOYSA-N
MW276.14 g/mol
LogP-0.89
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride

4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride (PubChem CID 136711504) has the molecular formula C11H12Cl2FN3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride
PubChem CID136711504
Molecular FormulaC11H12Cl2FN3
Molecular Weight276.14 g/mol
Exact Mass275.04
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride
SMILESCc1[nH][nH+]c(N)c1Cc1c(F)cccc1Cl.[Cl-]
InChIInChI=1S/C11H11ClFN3.ClH/c1-6-7(11(14)16-15-6)5-8-9(12)3-2-4-10(8)13;/h2-4H,5H2,1H3,(H3,14,15,16);1H
InChIKeyTVSGULJQRHXNPN-UHFFFAOYSA-N
XLogP-0.89
TPSA55.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-amine
CID 63023707
7-chloro-6-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 82274553
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676
3-chloro-6-[(2-chloro-6-fluorophenyl)methyl]pyridazine
CID 6404599
2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 82305221
CID 167462330
CID 167462330
2-[(2,6-difluorophenyl)methyl]-1,3-difluorobenzene
CID 15013079
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-5,6-dimethylpyrimidine
CID 63024195
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-thiazole
CID 112683812
2-[(2-chloro-6-fluorophenyl)methyl]-5-ethylthiophene
CID 178141590
2-(2-chloro-6-fluorophenyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 55138858
2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795368

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride (CID 136711504) is 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride is Cc1[nH][nH+]c(N)c1Cc1c(F)cccc1Cl.[Cl-].
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride?
The InChIKey is TVSGULJQRHXNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3.ClH/c1-6-7(11(14)16-15-6)5-8-9(12)3-2-4-10(8)13;/h2-4H,5H2,1H3,(H3,14,15,16);1H.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride?
4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride has a molecular weight of 276.14 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-2-ium-3-amine chloride is sourced from PubChem (CID 136711504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).