N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

C16H21ClFN3 — CID 79224678

IUPACN-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(-c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C16H21ClFN3/c1-4-8-19-9-7-14-11(2)20-21(12(14)3)13-5-6-15(17)16(18)10-13/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyWXVRSUWSSYRQQG-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.82
Rot. Bonds6

About N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 79224678) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
PubChem CID79224678
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(-c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C16H21ClFN3/c1-4-8-19-9-7-14-11(2)20-21(12(14)3)13-5-6-15(17)16(18)10-13/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyWXVRSUWSSYRQQG-UHFFFAOYSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine
CID 818484
Arylpyrazole, 1
CID 44143406
Arylpyrazole, 7
CID 44143407
Arylpyrazole, 8
CID 44143408
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
N-(4-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193476
[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl](methyl)amine
CID 4961800
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106743
5-chloro-4-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole
CID 4962775
1-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl)-4-(4-fluorophenyl)piperazine
CID 8440567
1-(tert-butyl)-4-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]-3,5-dimethyl-1H-pyrazole
CID 9583467
N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(3,5-difluorophenyl)methanamine
CID 45881521

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (CID 79224678) is N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is CCCNCCc1c(C)nn(-c2ccc(Cl)c(F)c2)c1C.
What is the InChIKey of N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is WXVRSUWSSYRQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-4-8-19-9-7-14-11(2)20-21(12(14)3)13-5-6-15(17)16(18)10-13/h5-6,10,19H,4,7-9H2,1-3H3.
What are the key properties of N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79224678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).