(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine

C14H17Cl2N3 — CID 81378218

IUPAC(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
SMILESCc1nn(C)c(CN[C@@H](C)c2ccccc2Cl)c1Cl
InChIInChI=1S/C14H17Cl2N3/c1-9(11-6-4-5-7-12(11)15)17-8-13-14(16)10(2)18-19(13)3/h4-7,9,17H,8H2,1-3H3/t9-/m0/s1
InChIKeyGQCVJFBKYXENKA-VIFPVBQESA-N
MW298.22 g/mol
LogP3.89
Rot. Bonds4

About (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine

(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine (PubChem CID 81378218) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
PubChem CID81378218
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
SMILESCc1nn(C)c(CN[C@@H](C)c2ccccc2Cl)c1Cl
InChIInChI=1S/C14H17Cl2N3/c1-9(11-6-4-5-7-12(11)15)17-8-13-14(16)10(2)18-19(13)3/h4-7,9,17H,8H2,1-3H3/t9-/m0/s1
InChIKeyGQCVJFBKYXENKA-VIFPVBQESA-N
XLogP3.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81352561
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
CID 81408386
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347811
(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81374430
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-phenylpropan-1-amine
CID 104591492
1-(2-chlorophenyl)-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]ethanamine
CID 43767340
1-(2-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997890
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
CID 79439189
(1R)-1-(2-chlorophenyl)-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 81374703
1-(2-chlorophenyl)-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 43625803
(1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
CID 81378296
(1R)-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81374357

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine (CID 81378218) is (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine is Cc1nn(C)c(CN[C@@H](C)c2ccccc2Cl)c1Cl.
What is the InChIKey of (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine?
The InChIKey is GQCVJFBKYXENKA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-9(11-6-4-5-7-12(11)15)17-8-13-14(16)10(2)18-19(13)3/h4-7,9,17H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine?
(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine has a molecular weight of 298.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine is sourced from PubChem (CID 81378218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).