2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C25H34ClN5O3 — CID 55427316

IUPAC2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)CC1
InChIInChI=1S/C25H34ClN5O3/c1-19-5-7-21(8-6-19)17-31-25(26)22(20(2)28-31)9-10-24(33)30-14-12-29(13-15-30)18-23(32)27-11-4-16-34-3/h5-10H,4,11-18H2,1-3H3,(H,27,32)/b10-9+
InChIKeyMXQYRIWUYMEQDX-MDZDMXLPSA-N
MW488.03 g/mol
LogP2.51
Rot. Bonds10

About 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55427316) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55427316
Molecular FormulaC25H34ClN5O3
Molecular Weight488.03 g/mol
Exact Mass487.24
IUPAC Name2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)CC1
InChIInChI=1S/C25H34ClN5O3/c1-19-5-7-21(8-6-19)17-31-25(26)22(20(2)28-31)9-10-24(33)30-14-12-29(13-15-30)18-23(32)27-11-4-16-34-3/h5-10H,4,11-18H2,1-3H3,(H,27,32)/b10-9+
InChIKeyMXQYRIWUYMEQDX-MDZDMXLPSA-N
XLogP2.51
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2546923
4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687400
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56547679
2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55428056
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55546303
N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 30458912
2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 8945171
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 35273101
N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 55491808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55427316) is 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)CC1.
What is the InChIKey of 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is MXQYRIWUYMEQDX-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H34ClN5O3/c1-19-5-7-21(8-6-19)17-31-25(26)22(20(2)28-31)9-10-24(33)30-14-12-29(13-15-30)18-23(32)27-11-4-16-34-3/h5-10H,4,11-18H2,1-3H3,(H,27,32)/b10-9+.
What are the key properties of 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 488.03 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55427316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).