N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine

C21H31N5 — CID 42689956

IUPACN-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCCc1nn(-c2cccc(C)c2)c(N2CCN(C)CC2)c1CNC1CC1
InChIInChI=1S/C21H31N5/c1-4-20-19(15-22-17-8-9-17)21(25-12-10-24(3)11-13-25)26(23-20)18-7-5-6-16(2)14-18/h5-7,14,17,22H,4,8-13,15H2,1-3H3
InChIKeyJQLBMXJPFITHQH-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.75
Rot. Bonds6

About N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine

N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 42689956) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID42689956
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC NameN-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCCc1nn(-c2cccc(C)c2)c(N2CCN(C)CC2)c1CNC1CC1
InChIInChI=1S/C21H31N5/c1-4-20-19(15-22-17-8-9-17)21(25-12-10-24(3)11-13-25)26(23-20)18-7-5-6-16(2)14-18/h5-7,14,17,22H,4,8-13,15H2,1-3H3
InChIKeyJQLBMXJPFITHQH-UHFFFAOYSA-N
XLogP2.75
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine (CID 42689956) is N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine is CCc1nn(-c2cccc(C)c2)c(N2CCN(C)CC2)c1CNC1CC1.
What is the InChIKey of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is JQLBMXJPFITHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-4-20-19(15-22-17-8-9-17)21(25-12-10-24(3)11-13-25)26(23-20)18-7-5-6-16(2)14-18/h5-7,14,17,22H,4,8-13,15H2,1-3H3.
What are the key properties of N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 353.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 42689956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).