(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C23H29N5O4 — CID 38093464

IUPAC(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cnn(C)c3-n3cccc3)CC2)c(OC)c1OC
InChIInChI=1S/C23H29N5O4/c1-25-22(27-9-5-6-10-27)18(15-24-25)23(29)28-13-11-26(12-14-28)16-17-7-8-19(30-2)21(32-4)20(17)31-3/h5-10,15H,11-14,16H2,1-4H3
InChIKeyFWPJKLQJQDEPAR-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.19
Rot. Bonds7

About (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 38093464) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID38093464
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cnn(C)c3-n3cccc3)CC2)c(OC)c1OC
InChIInChI=1S/C23H29N5O4/c1-25-22(27-9-5-6-10-27)18(15-24-25)23(29)28-13-11-26(12-14-28)16-17-7-8-19(30-2)21(32-4)20(17)31-3/h5-10,15H,11-14,16H2,1-4H3
InChIKeyFWPJKLQJQDEPAR-UHFFFAOYSA-N
XLogP2.19
TPSA73.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
[5-ethyl-1-(3-methylphenyl)pyrazol-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 43058829
(2-methylfuran-3-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46655883
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone;hydrochloride
CID 71963877
oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366168
1-methyl-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]quinoxalin-2-one
CID 46364985
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 38093464) is (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cnn(C)c3-n3cccc3)CC2)c(OC)c1OC.
What is the InChIKey of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is FWPJKLQJQDEPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-25-22(27-9-5-6-10-27)18(15-24-25)23(29)28-13-11-26(12-14-28)16-17-7-8-19(30-2)21(32-4)20(17)31-3/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 439.52 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 38093464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).