N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine

C16H20ClN3 — CID 66440038

IUPACN-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1C1CC1
InChIInChI=1S/C16H20ClN3/c1-3-18-9-13-10-19-20(16(13)12-5-6-12)14-7-4-11(2)15(17)8-14/h4,7-8,10,12,18H,3,5-6,9H2,1-2H3
InChIKeyQUHANAFIZQDOIT-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.82
Rot. Bonds5

About N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine

N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine (PubChem CID 66440038) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine
PubChem CID66440038
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC NameN-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1C1CC1
InChIInChI=1S/C16H20ClN3/c1-3-18-9-13-10-19-20(16(13)12-5-6-12)14-7-4-11(2)15(17)8-14/h4,7-8,10,12,18H,3,5-6,9H2,1-2H3
InChIKeyQUHANAFIZQDOIT-UHFFFAOYSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine (CID 66440038) is N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(-c2ccc(C)c(Cl)c2)c1C1CC1.
What is the InChIKey of N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is QUHANAFIZQDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-3-18-9-13-10-19-20(16(13)12-5-6-12)14-7-4-11(2)15(17)8-14/h4,7-8,10,12,18H,3,5-6,9H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine?
N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 289.81 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66440038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).