N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine

C16H23N3O — CID 54850933

IUPACN-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(-c2cccc(OC(C)C)c2)n[nH]c1C
InChIInChI=1S/C16H23N3O/c1-5-17-10-15-12(4)18-19-16(15)13-7-6-8-14(9-13)20-11(2)3/h6-9,11,17H,5,10H2,1-4H3,(H,18,19)
InChIKeyLHQPNLVDFVQIHK-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.28
Rot. Bonds6

About N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine

N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 54850933) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID54850933
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(-c2cccc(OC(C)C)c2)n[nH]c1C
InChIInChI=1S/C16H23N3O/c1-5-17-10-15-12(4)18-19-16(15)13-7-6-8-14(9-13)20-11(2)3/h6-9,11,17H,5,10H2,1-4H3,(H,18,19)
InChIKeyLHQPNLVDFVQIHK-UHFFFAOYSA-N
XLogP3.28
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
CID 54850659
[3-(3-butan-2-yloxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54850935
N-[[5-methyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 54851106
N-[[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62921190
3-(3-propan-2-yloxyphenyl)-5-propyl-1H-1,2,4-triazole
CID 55131382
3-(3-propan-2-yloxyphenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110538604
2-ethyl-5-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrimidin-6-one
CID 136769566
N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
N-[(3-phenyl-4-propyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847412
3-amino-N-(3-butan-2-yloxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 62329109
N-[[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65183599
N-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847112

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine (CID 54850933) is N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine is CCNCc1c(-c2cccc(OC(C)C)c2)n[nH]c1C.
What is the InChIKey of N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is LHQPNLVDFVQIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-17-10-15-12(4)18-19-16(15)13-7-6-8-14(9-13)20-11(2)3/h6-9,11,17H,5,10H2,1-4H3,(H,18,19).
What are the key properties of N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine?
N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 273.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 54850933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).