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

C16H21ClFN3 — CID 63071540

IUPACN-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(-c2ccc(F)cc2CNCC(C)C)c(C)c1Cl
InChIInChI=1S/C16H21ClFN3/c1-10(2)8-19-9-13-7-14(18)5-6-15(13)21-12(4)16(17)11(3)20-21/h5-7,10,19H,8-9H2,1-4H3
InChIKeyYPFPICGYQZDQKZ-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.03
Rot. Bonds5

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

N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63071540) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID63071540
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(-c2ccc(F)cc2CNCC(C)C)c(C)c1Cl
InChIInChI=1S/C16H21ClFN3/c1-10(2)8-19-9-13-7-14(18)5-6-15(13)21-12(4)16(17)11(3)20-21/h5-7,10,19H,8-9H2,1-4H3
InChIKeyYPFPICGYQZDQKZ-UHFFFAOYSA-N
XLogP4.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethyl]propan-1-amine
CID 62130367
N-[[6-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62293049
N-[[5-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63071149
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 61347111
4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846877
1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine
CID 62130026
(1S)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine
CID 78937665
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
2-methyl-N-[[3-(3,4,5-trimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 105074709
N-[[3-(2-chloro-4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79493394
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-methylphenyl]ethanamine
CID 114057518
N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107557706

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine (CID 63071540) is N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine is Cc1nn(-c2ccc(F)cc2CNCC(C)C)c(C)c1Cl.
What is the InChIKey of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is YPFPICGYQZDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-10(2)8-19-9-13-7-14(18)5-6-15(13)21-12(4)16(17)11(3)20-21/h5-7,10,19H,8-9H2,1-4H3.
What are the key properties of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63071540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).