1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine

C17H24ClN3 — CID 62730646

IUPAC1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C17H24ClN3/c1-5-16(19-6-2)17-12(3)20-21(13(17)4)11-14-9-7-8-10-15(14)18/h7-10,16,19H,5-6,11H2,1-4H3
InChIKeyPDJSNMZGSDEKFW-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.26
Rot. Bonds6

About 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine

1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 62730646) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID62730646
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C17H24ClN3/c1-5-16(19-6-2)17-12(3)20-21(13(17)4)11-14-9-7-8-10-15(14)18/h7-10,16,19H,5-6,11H2,1-4H3
InChIKeyPDJSNMZGSDEKFW-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 107309902
1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 102859568
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 62729737
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 29057295
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[3,5-dimethyl-1-(2-methylpentyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62732283
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 79225656
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
2-[(2-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63276587
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
CID 119112522

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (CID 62730646) is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is CCNC(CC)c1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is PDJSNMZGSDEKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-5-16(19-6-2)17-12(3)20-21(13(17)4)11-14-9-7-8-10-15(14)18/h7-10,16,19H,5-6,11H2,1-4H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 305.85 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 62730646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).