N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine

C22H35N5 — CID 42689953

IUPACN-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine
SMILESCCc1nn(-c2ccccc2C)c(N2CCN(C)CC2)c1CNC(C)CC
InChIInChI=1S/C22H35N5/c1-6-18(4)23-16-19-20(7-2)24-27(21-11-9-8-10-17(21)3)22(19)26-14-12-25(5)13-15-26/h8-11,18,23H,6-7,12-16H2,1-5H3
InChIKeyBLEWFMFMADQSBC-UHFFFAOYSA-N
MW369.56 g/mol
LogP3.38
Rot. Bonds7

About N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine

N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine (PubChem CID 42689953) has the molecular formula C22H35N5 and a molecular weight of 369.56 g/mol. Its IUPAC name is N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine
PubChem CID42689953
Molecular FormulaC22H35N5
Molecular Weight369.56 g/mol
Exact Mass369.29
IUPAC NameN-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine
SMILESCCc1nn(-c2ccccc2C)c(N2CCN(C)CC2)c1CNC(C)CC
InChIInChI=1S/C22H35N5/c1-6-18(4)23-16-19-20(7-2)24-27(21-11-9-8-10-17(21)3)22(19)26-14-12-25(5)13-15-26/h8-11,18,23H,6-7,12-16H2,1-5H3
InChIKeyBLEWFMFMADQSBC-UHFFFAOYSA-N
XLogP3.38
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.38
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-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine (CID 42689953) is N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine is CCc1nn(-c2ccccc2C)c(N2CCN(C)CC2)c1CNC(C)CC.
What is the InChIKey of N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine?
The InChIKey is BLEWFMFMADQSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5/c1-6-18(4)23-16-19-20(7-2)24-27(21-11-9-8-10-17(21)3)22(19)26-14-12-25(5)13-15-26/h8-11,18,23H,6-7,12-16H2,1-5H3.
What are the key properties of N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine?
N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine has a molecular weight of 369.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]butan-2-amine is sourced from PubChem (CID 42689953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).