N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine

C14H20ClN3S — CID 114658411

IUPACN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cscc1C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H20ClN3S/c1-5-16-13(11-8-19-7-10(11)4)14-12(15)6-17-18(14)9(2)3/h6-9,13,16H,5H2,1-4H3
InChIKeyWEBDENIDIKBPTD-UHFFFAOYSA-N
MW297.86 g/mol
LogP4.19
Rot. Bonds5

About N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine

N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine (PubChem CID 114658411) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
PubChem CID114658411
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC NameN-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cscc1C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H20ClN3S/c1-5-16-13(11-8-19-7-10(11)4)14-12(15)6-17-18(14)9(2)3/h6-9,13,16H,5H2,1-4H3
InChIKeyWEBDENIDIKBPTD-UHFFFAOYSA-N
XLogP4.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114659073
N-[(4-bromo-2-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105041578
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041732
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-ethylphenyl)methyl]ethanamine
CID 105041822
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 105041814
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 105041624
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660608
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648475
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-methylthiophen-3-yl)methanamine
CID 114658402
N-[(4-chloronaphthalen-1-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 79809208
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-cyclobutyl-N-ethylethanamine
CID 103169565
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-cyclopentyl-N-ethylethanamine
CID 105041674

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine (CID 114658411) is N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine is CCNC(c1cscc1C)c1c(Cl)cnn1C(C)C.
What is the InChIKey of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine?
The InChIKey is WEBDENIDIKBPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-5-16-13(11-8-19-7-10(11)4)14-12(15)6-17-18(14)9(2)3/h6-9,13,16H,5H2,1-4H3.
What are the key properties of N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine?
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine has a molecular weight of 297.86 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-methylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 114658411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).