[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone

C25H29N5O2 — CID 158577123

IUPAC[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C25H29N5O2/c1-20(2)27(3)22-17-26-30(19-22)25(31)29-14-12-28(13-15-29)18-21-8-7-11-24(16-21)32-23-9-5-4-6-10-23/h4-11,16-17,19H,1,12-15,18H2,2-3H3
InChIKeyQXKTUWZMGAFXSY-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.43
Rot. Bonds6

About [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone

[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 158577123) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID158577123
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C25H29N5O2/c1-20(2)27(3)22-17-26-30(19-22)25(31)29-14-12-28(13-15-29)18-21-8-7-11-24(16-21)32-23-9-5-4-6-10-23/h4-11,16-17,19H,1,12-15,18H2,2-3H3
InChIKeyQXKTUWZMGAFXSY-UHFFFAOYSA-N
XLogP4.43
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone (CID 158577123) is [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone is C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1.
What is the InChIKey of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QXKTUWZMGAFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-20(2)27(3)22-17-26-30(19-22)25(31)29-14-12-28(13-15-29)18-21-8-7-11-24(16-21)32-23-9-5-4-6-10-23/h4-11,16-17,19H,1,12-15,18H2,2-3H3.
What are the key properties of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 431.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).