3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile

C21H19ClF3N5 — CID 177001799

IUPAC3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(C[C@@H](N)CCC(F)(F)F)c(CCl)c2-c2ccncc2)c1
InChIInChI=1S/C21H19ClF3N5/c22-11-18-19(15-5-8-28-9-6-15)20(16-3-1-2-14(10-16)12-26)29-30(18)13-17(27)4-7-21(23,24)25/h1-3,5-6,8-10,17H,4,7,11,13,27H2/t17-/m0/s1
InChIKeyHHYIDSARYRXPNI-KRWDZBQOSA-N
MW433.87 g/mol
LogP4.89
Rot. Bonds7

About 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile

3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile (PubChem CID 177001799) has the molecular formula C21H19ClF3N5 and a molecular weight of 433.87 g/mol. Its IUPAC name is 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile
PubChem CID177001799
Molecular FormulaC21H19ClF3N5
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(C[C@@H](N)CCC(F)(F)F)c(CCl)c2-c2ccncc2)c1
InChIInChI=1S/C21H19ClF3N5/c22-11-18-19(15-5-8-28-9-6-15)20(16-3-1-2-14(10-16)12-26)29-30(18)13-17(27)4-7-21(23,24)25/h1-3,5-6,8-10,17H,4,7,11,13,27H2/t17-/m0/s1
InChIKeyHHYIDSARYRXPNI-KRWDZBQOSA-N
XLogP4.89
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-cyanophenyl)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-pyridin-4-ylpyrazole-5-carboxylate
CID 177001969
1-[5-ethyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]butan-2-amine
CID 152648474
3-[(6S)-6-(2-methylpropyl)-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
CID 177001789
3-[(6S)-6-methyl-3-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]benzonitrile;hydrochloride
CID 170328233
3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile
CID 99964698
3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
CID 177001761
3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
CID 170327362
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile
CID 90058374
3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
CID 117047146
3-(1,5-diaminoimidazol-4-yl)benzonitrile
CID 62481562
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile (CID 177001799) is 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile is N#Cc1cccc(-c2nn(C[C@@H](N)CCC(F)(F)F)c(CCl)c2-c2ccncc2)c1.
What is the InChIKey of 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile?
The InChIKey is HHYIDSARYRXPNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19ClF3N5/c22-11-18-19(15-5-8-28-9-6-15)20(16-3-1-2-14(10-16)12-26)29-30(18)13-17(27)4-7-21(23,24)25/h1-3,5-6,8-10,17H,4,7,11,13,27H2/t17-/m0/s1.
What are the key properties of 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile?
3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile has a molecular weight of 433.87 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-2-amino-5,5,5-trifluoropentyl]-5-(chloromethyl)-4-pyridin-4-ylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 177001799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).