3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one

C25H30N6O2 — CID 103599766

IUPAC3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cncc(N2CCN(C(=O)C=Cc3c(C)nn(Cc4ccc(C)cc4)c3C)CC2)n1
InChIInChI=1S/C25H30N6O2/c1-18-5-7-21(8-6-18)17-31-20(3)22(19(2)28-31)9-10-25(32)30-13-11-29(12-14-30)23-15-26-16-24(27-23)33-4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyNVFHONJFPWOPJO-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.02
Rot. Bonds6

About 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 103599766) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID103599766
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cncc(N2CCN(C(=O)C=Cc3c(C)nn(Cc4ccc(C)cc4)c3C)CC2)n1
InChIInChI=1S/C25H30N6O2/c1-18-5-7-21(8-6-18)17-31-20(3)22(19(2)28-31)9-10-25(32)30-13-11-29(12-14-30)23-15-26-16-24(27-23)33-4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyNVFHONJFPWOPJO-UHFFFAOYSA-N
XLogP3.02
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 103599769
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
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
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-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
CID 91641762
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
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 103599766) is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one is COc1cncc(N2CCN(C(=O)C=Cc3c(C)nn(Cc4ccc(C)cc4)c3C)CC2)n1.
What is the InChIKey of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NVFHONJFPWOPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-18-5-7-21(8-6-18)17-31-20(3)22(19(2)28-31)9-10-25(32)30-13-11-29(12-14-30)23-15-26-16-24(27-23)33-4/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 446.56 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 103599766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).