N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine

C16H15Cl2N3S — CID 166187408

IUPACN-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
SMILESCc1nn(-c2ccccc2Cl)c(Cl)c1CNCc1ccsc1
InChIInChI=1S/C16H15Cl2N3S/c1-11-13(9-19-8-12-6-7-22-10-12)16(18)21(20-11)15-5-3-2-4-14(15)17/h2-7,10,19H,8-9H2,1H3
InChIKeyVUHXYCMOMKQWKD-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.84
Rot. Bonds5

About N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine

N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine (PubChem CID 166187408) has the molecular formula C16H15Cl2N3S and a molecular weight of 352.29 g/mol. Its IUPAC name is N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
PubChem CID166187408
Molecular FormulaC16H15Cl2N3S
Molecular Weight352.29 g/mol
Exact Mass351.04
IUPAC NameN-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine
SMILESCc1nn(-c2ccccc2Cl)c(Cl)c1CNCc1ccsc1
InChIInChI=1S/C16H15Cl2N3S/c1-11-13(9-19-8-12-6-7-22-10-12)16(18)21(20-11)15-5-3-2-4-14(15)17/h2-7,10,19H,8-9H2,1H3
InChIKeyVUHXYCMOMKQWKD-UHFFFAOYSA-N
XLogP4.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine (CID 166187408) is N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine is Cc1nn(-c2ccccc2Cl)c(Cl)c1CNCc1ccsc1.
What is the InChIKey of N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is VUHXYCMOMKQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3S/c1-11-13(9-19-8-12-6-7-22-10-12)16(18)21(20-11)15-5-3-2-4-14(15)17/h2-7,10,19H,8-9H2,1H3.
What are the key properties of N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine?
N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine has a molecular weight of 352.29 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 166187408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).