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

C14H17ClFN3 — CID 81146308

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
SMILESCc1c(C(C)NCc2ccc(F)c(Cl)c2)cnn1C
InChIInChI=1S/C14H17ClFN3/c1-9(12-8-18-19(3)10(12)2)17-7-11-4-5-14(16)13(15)6-11/h4-6,8-9,17H,7H2,1-3H3
InChIKeyHCMHETZZCGNLKY-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.37
Rot. Bonds4

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

N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine (PubChem CID 81146308) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
PubChem CID81146308
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
SMILESCc1c(C(C)NCc2ccc(F)c(Cl)c2)cnn1C
InChIInChI=1S/C14H17ClFN3/c1-9(12-8-18-19(3)10(12)2)17-7-11-4-5-14(16)13(15)6-11/h4-6,8-9,17H,7H2,1-3H3
InChIKeyHCMHETZZCGNLKY-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 19624853
1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 79578574
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine
CID 114282803
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
CID 65347777
3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 43435446
1-(4-chlorophenyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-2-amine
CID 103910362
N-[(6-chloro-1H-indol-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 78968459
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
1-(2,5-difluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79578537
2-chloro-4-[[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]methyl]phenol
CID 45200316

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine (CID 81146308) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine is Cc1c(C(C)NCc2ccc(F)c(Cl)c2)cnn1C.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine?
The InChIKey is HCMHETZZCGNLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-9(12-8-18-19(3)10(12)2)17-7-11-4-5-14(16)13(15)6-11/h4-6,8-9,17H,7H2,1-3H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine has a molecular weight of 281.76 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 81146308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).