methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate

C10H13N3O3 — CID 77075936

IUPACmethyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCn1cc(C(N)=O)cn1
InChIInChI=1S/C10H13N3O3/c1-7(10(15)16-2)3-4-13-6-8(5-12-13)9(11)14/h3,5-6H,4H2,1-2H3,(H2,11,14)
InChIKeyNOEJVSVSYNHMRQ-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.10
Rot. Bonds4

About methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate

methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate (PubChem CID 77075936) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate
PubChem CID77075936
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Namemethyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCn1cc(C(N)=O)cn1
InChIInChI=1S/C10H13N3O3/c1-7(10(15)16-2)3-4-13-6-8(5-12-13)9(11)14/h3,5-6H,4H2,1-2H3,(H2,11,14)
InChIKeyNOEJVSVSYNHMRQ-UHFFFAOYSA-N
XLogP0.10
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.10
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

methyl 3-(4-carbamoylpyrazol-1-yl)propanoate
CID 50896619
ethyl 1-[(Z)-3-methoxycarbonylpent-2-enyl]pyrazole-4-carboxylate
CID 81497893
1-[2-(methylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 130605298
methyl 4-(4-bromopyrazol-1-yl)-2-ethylbut-2-enoate
CID 77101065
1-(2-chloroethyl)pyrazole-4-carboxamide
CID 130161502
1-(4-hydrazinyl-4-oxobutyl)pyrazole-4-carboxamide
CID 63577284
methyl 2-methyl-4-(5-phenyltetrazol-2-yl)but-2-enoate
CID 77075919
methyl 2-methyl-4-[(1-methylpyrazol-4-yl)amino]but-2-enoate
CID 103256778
4-(4-iodopyrazol-1-yl)-2-methylbut-2-enoic acid
CID 77075160
methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
CID 77101183
methyl 3-(4-carbamoylpyrazol-1-yl)butanoate
CID 62828712
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate (CID 77075936) is methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCn1cc(C(N)=O)cn1.
What is the InChIKey of methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate?
The InChIKey is NOEJVSVSYNHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-7(10(15)16-2)3-4-13-6-8(5-12-13)9(11)14/h3,5-6H,4H2,1-2H3,(H2,11,14).
What are the key properties of methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate?
methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate has a molecular weight of 223.23 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamoylpyrazol-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77075936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).