(1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine

C16H22ClN3 — CID 81378307

IUPAC(1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine
SMILESCCc1cc(CN[C@@H](C)c2ccccc2Cl)n(CC)n1
InChIInChI=1S/C16H22ClN3/c1-4-13-10-14(20(5-2)19-13)11-18-12(3)15-8-6-7-9-16(15)17/h6-10,12,18H,4-5,11H2,1-3H3/t12-/m0/s1
InChIKeyFNBUCBJSGMLLJA-LBPRGKRZSA-N
MW291.83 g/mol
LogP3.97
Rot. Bonds6

About (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine

(1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine (PubChem CID 81378307) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine
PubChem CID81378307
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine
SMILESCCc1cc(CN[C@@H](C)c2ccccc2Cl)n(CC)n1
InChIInChI=1S/C16H22ClN3/c1-4-13-10-14(20(5-2)19-13)11-18-12(3)15-8-6-7-9-16(15)17/h6-10,12,18H,4-5,11H2,1-3H3/t12-/m0/s1
InChIKeyFNBUCBJSGMLLJA-LBPRGKRZSA-N
XLogP3.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81374357
1-(2-chlorophenyl)-N-[(2-propylpyrazol-3-yl)methyl]ethanamine
CID 114554830
1-(2-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997890
(1R)-1-(2-chlorophenyl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 81377729
N-[(2-chlorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
CID 105099735
1-(2-chlorophenyl)-1-(3,5-diethylpyrazol-1-yl)propan-2-amine
CID 82692543
(1R)-1-(2-chlorophenyl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 81377262
5-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-1,3-diethylpyrazole
CID 66050345
(1R)-1-(2-chlorophenyl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 95156109
1-(2,6-dichlorophenyl)-2-(1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105001665
(1S)-1-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 81378018
2-[(2-chlorophenyl)methyl]-3-(1,3-diethylpyrazol-5-yl)propan-1-ol
CID 66059308

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine (CID 81378307) is (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine is CCc1cc(CN[C@@H](C)c2ccccc2Cl)n(CC)n1.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is FNBUCBJSGMLLJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-13-10-14(20(5-2)19-13)11-18-12(3)15-8-6-7-9-16(15)17/h6-10,12,18H,4-5,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 291.83 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 81378307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).