N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine

C22H28N4S — CID 131939626

IUPACN-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine
SMILESCc1ccccc1-n1cc(CN(C)Cc2cc(CN3CCCC3)cs2)cn1
InChIInChI=1S/C22H28N4S/c1-18-7-3-4-8-22(18)26-15-20(12-23-26)13-24(2)16-21-11-19(17-27-21)14-25-9-5-6-10-25/h3-4,7-8,11-12,15,17H,5-6,9-10,13-14,16H2,1-2H3
InChIKeyGBIZQQHRUZHGMU-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.47
Rot. Bonds7

About N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine

N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine (PubChem CID 131939626) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine
PubChem CID131939626
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC NameN-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine
SMILESCc1ccccc1-n1cc(CN(C)Cc2cc(CN3CCCC3)cs2)cn1
InChIInChI=1S/C22H28N4S/c1-18-7-3-4-8-22(18)26-15-20(12-23-26)13-24(2)16-21-11-19(17-27-21)14-25-9-5-6-10-25/h3-4,7-8,11-12,15,17H,5-6,9-10,13-14,16H2,1-2H3
InChIKeyGBIZQQHRUZHGMU-UHFFFAOYSA-N
XLogP4.47
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine?
The IUPAC name of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine (CID 131939626) is N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine.
What is the SMILES notation for N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine?
The canonical SMILES for N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine is Cc1ccccc1-n1cc(CN(C)Cc2cc(CN3CCCC3)cs2)cn1.
What is the InChIKey of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine?
The InChIKey is GBIZQQHRUZHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-18-7-3-4-8-22(18)26-15-20(12-23-26)13-24(2)16-21-11-19(17-27-21)14-25-9-5-6-10-25/h3-4,7-8,11-12,15,17H,5-6,9-10,13-14,16H2,1-2H3.
What are the key properties of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine?
N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine has a molecular weight of 380.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine is sourced from PubChem (CID 131939626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).