methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C26H30N4O3 — CID 160625479

IUPACmethane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(C)c4)cc3)n2)C1
InChIInChI=1S/C25H26N4O3.CH4/c1-3-23(30)28-13-5-7-19(15-28)29-16-22(25(26)31)24(27-29)18-9-11-20(12-10-18)32-21-8-4-6-17(2)14-21;/h3-4,6,8-12,14,16,19H,1,5,7,13,15H2,2H3,(H2,26,31);1H4/t19-;/m1./s1
InChIKeyRHFZCYGSHVEEAN-FSRHSHDFSA-N
MW446.55 g/mol
LogP4.74
Rot. Bonds6

About methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 160625479) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Namemethane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID160625479
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namemethane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(C)c4)cc3)n2)C1
InChIInChI=1S/C25H26N4O3.CH4/c1-3-23(30)28-13-5-7-19(15-28)29-16-22(25(26)31)24(27-29)18-9-11-20(12-10-18)32-21-8-4-6-17(2)14-21;/h3-4,6,8-12,14,16,19H,1,5,7,13,15H2,2H3,(H2,26,31);1H4/t19-;/m1./s1
InChIKeyRHFZCYGSHVEEAN-FSRHSHDFSA-N
XLogP4.74
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chlorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 123381274
3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73051017
1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 73051164
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
3-[4-(3-chlorophenoxy)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 144571750
1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 123338652
3-(4-benzylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73052743
3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 159578549
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73052906
1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130248854
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139

Frequently Asked Questions

What is the IUPAC name of methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 160625479) is methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(C)c4)cc3)n2)C1.
What is the InChIKey of methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is RHFZCYGSHVEEAN-FSRHSHDFSA-N. The full InChI is InChI=1S/C25H26N4O3.CH4/c1-3-23(30)28-13-5-7-19(15-28)29-16-22(25(26)31)24(27-29)18-9-11-20(12-10-18)32-21-8-4-6-17(2)14-21;/h3-4,6,8-12,14,16,19H,1,5,7,13,15H2,2H3,(H2,26,31);1H4/t19-;/m1./s1.
What are the key properties of methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 160625479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).