N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine

C12H16ClN3S — CID 131896293

IUPACN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine
SMILESCc1ccsc1CN(C)Cc1n[nH]c(C)c1Cl
InChIInChI=1S/C12H16ClN3S/c1-8-4-5-17-11(8)7-16(3)6-10-12(13)9(2)14-15-10/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyYVPLUIQFACLFMN-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.37
Rot. Bonds4

About N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine

N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine (PubChem CID 131896293) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine
PubChem CID131896293
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine
SMILESCc1ccsc1CN(C)Cc1n[nH]c(C)c1Cl
InChIInChI=1S/C12H16ClN3S/c1-8-4-5-17-11(8)7-16(3)6-10-12(13)9(2)14-15-10/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyYVPLUIQFACLFMN-UHFFFAOYSA-N
XLogP3.37
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine?
The IUPAC name of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine (CID 131896293) is N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine.
What is the SMILES notation for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine?
The canonical SMILES for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine is Cc1ccsc1CN(C)Cc1n[nH]c(C)c1Cl.
What is the InChIKey of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine?
The InChIKey is YVPLUIQFACLFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-8-4-5-17-11(8)7-16(3)6-10-12(13)9(2)14-15-10/h4-5H,6-7H2,1-3H3,(H,14,15).
What are the key properties of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine?
N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine has a molecular weight of 269.80 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 131896293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).