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

C14H20ClN3S — CID 80728747

IUPACN-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cn2cc(Cl)c(C)n2)c(C)s1
InChIInChI=1S/C14H20ClN3S/c1-4-5-16-7-13-6-12(11(3)19-13)8-18-9-14(15)10(2)17-18/h6,9,16H,4-5,7-8H2,1-3H3
InChIKeyRPRGYERITQPYSA-UHFFFAOYSA-N
MW297.86 g/mol
LogP3.76
Rot. Bonds6

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

N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 80728747) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID80728747
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC NameN-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cn2cc(Cl)c(C)n2)c(C)s1
InChIInChI=1S/C14H20ClN3S/c1-4-5-16-7-13-6-12(11(3)19-13)8-18-9-14(15)10(2)17-18/h6,9,16H,4-5,7-8H2,1-3H3
InChIKeyRPRGYERITQPYSA-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (CID 80728747) is N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(Cn2cc(Cl)c(C)n2)c(C)s1.
What is the InChIKey of N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is RPRGYERITQPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-4-5-16-7-13-6-12(11(3)19-13)8-18-9-14(15)10(2)17-18/h6,9,16H,4-5,7-8H2,1-3H3.
What are the key properties of N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 297.86 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80728747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).