N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine

C23H31N5 — CID 46961963

IUPACN'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESCc1ccccc1-n1nc(C)c(CN(CCN(C)C)Cc2ccccn2)c1C
InChIInChI=1S/C23H31N5/c1-18-10-6-7-12-23(18)28-20(3)22(19(2)25-28)17-27(15-14-26(4)5)16-21-11-8-9-13-24-21/h6-13H,14-17H2,1-5H3
InChIKeyDUDFWOXEBUYBFR-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.76
Rot. Bonds8

About N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine

N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 46961963) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
PubChem CID46961963
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC NameN'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESCc1ccccc1-n1nc(C)c(CN(CCN(C)C)Cc2ccccn2)c1C
InChIInChI=1S/C23H31N5/c1-18-10-6-7-12-23(18)28-20(3)22(19(2)25-28)17-27(15-14-26(4)5)16-21-11-8-9-13-24-21/h6-13H,14-17H2,1-5H3
InChIKeyDUDFWOXEBUYBFR-UHFFFAOYSA-N
XLogP3.76
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 60691
Nerispirdine
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GW-6604
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4-(4-methylphenyl)-N-[(E)-3-pyridinylmethylidene]-1-piperazinamine
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4-(4-methylphenyl)-N-(4-pyridinylmethylene)-1-piperazinamine
CID 5727667
Sant-1
CID 6878030
3-methyl-2-(1H-1,2,3-triazol-5-yl)pyridine
CID 9877457
3-(4-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile
CID 9881352
4-methyl-2-(1H-1,2,3-triazol-5-yl)pyridine
CID 9964177
3-(3-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile
CID 10192768
Indol-1-yl-prop-2-ynyl-pyridin-4-yl-amine
CID 10490725

Frequently Asked Questions

What is the IUPAC name of N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 46961963) is N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine is Cc1ccccc1-n1nc(C)c(CN(CCN(C)C)Cc2ccccn2)c1C.
What is the InChIKey of N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is DUDFWOXEBUYBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-18-10-6-7-12-23(18)28-20(3)22(19(2)25-28)17-27(15-14-26(4)5)16-21-11-8-9-13-24-21/h6-13H,14-17H2,1-5H3.
What are the key properties of N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 377.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 46961963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).