1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride

C12H13ClF3N3 — CID 126966884

IUPAC1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride
SMILESCl.Fc1cccc(CNc2cnn(CC(F)F)c2)c1
InChIInChI=1S/C12H12F3N3.ClH/c13-10-3-1-2-9(4-10)5-16-11-6-17-18(7-11)8-12(14)15;/h1-4,6-7,12,16H,5,8H2;1H
InChIKeyHMSPSMDZRUVSAW-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.32
Rot. Bonds5

About 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride

1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride (PubChem CID 126966884) has the molecular formula C12H13ClF3N3 and a molecular weight of 291.70 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride
PubChem CID126966884
Molecular FormulaC12H13ClF3N3
Molecular Weight291.70 g/mol
Exact Mass291.08
IUPAC Name1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride
SMILESCl.Fc1cccc(CNc2cnn(CC(F)F)c2)c1
InChIInChI=1S/C12H12F3N3.ClH/c13-10-3-1-2-9(4-10)5-16-11-6-17-18(7-11)8-12(14)15;/h1-4,6-7,12,16H,5,8H2;1H
InChIKeyHMSPSMDZRUVSAW-UHFFFAOYSA-N
XLogP3.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoroethyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrazol-4-amine;dihydrochloride
CID 126964211
1-(2,2-difluoroethyl)-N-[(2-methoxyphenyl)methyl]pyrazol-4-amine
CID 25247606
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766
2,2-difluoro-N-[(3-fluorophenyl)methyl]ethanamine
CID 60921890
N-[(3-cyclopropylphenyl)methyl]-1-ethylpyrazol-4-amine
CID 79979564
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine
CID 122168263
N-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 150074108
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
1-(difluoromethyl)-N-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-amine;hydrochloride
CID 126966938
N-[(3-fluorophenyl)methyl]-4-methylaniline
CID 23255338
1-(2,2-difluoroethyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 122167550

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride (CID 126966884) is 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride is Cl.Fc1cccc(CNc2cnn(CC(F)F)c2)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride?
The InChIKey is HMSPSMDZRUVSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.ClH/c13-10-3-1-2-9(4-10)5-16-11-6-17-18(7-11)8-12(14)15;/h1-4,6-7,12,16H,5,8H2;1H.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride?
1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride has a molecular weight of 291.70 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride is sourced from PubChem (CID 126966884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).