methyl 3-(4-carbamoylpyrazol-1-yl)butanoate

C9H13N3O3 — CID 62828712

IUPACmethyl 3-(4-carbamoylpyrazol-1-yl)butanoate
SMILESCOC(=O)CC(C)n1cc(C(N)=O)cn1
InChIInChI=1S/C9H13N3O3/c1-6(3-8(13)15-2)12-5-7(4-11-12)9(10)14/h4-6H,3H2,1-2H3,(H2,10,14)
InChIKeyPWJYDNSVVFYQJG-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.11
Rot. Bonds4

About methyl 3-(4-carbamoylpyrazol-1-yl)butanoate

methyl 3-(4-carbamoylpyrazol-1-yl)butanoate (PubChem CID 62828712) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 3-(4-carbamoylpyrazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoylpyrazol-1-yl)butanoate
PubChem CID62828712
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 3-(4-carbamoylpyrazol-1-yl)butanoate
SMILESCOC(=O)CC(C)n1cc(C(N)=O)cn1
InChIInChI=1S/C9H13N3O3/c1-6(3-8(13)15-2)12-5-7(4-11-12)9(10)14/h4-6H,3H2,1-2H3,(H2,10,14)
InChIKeyPWJYDNSVVFYQJG-UHFFFAOYSA-N
XLogP0.11
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-carbamoylpyrazol-1-yl)pentanoic acid
CID 62829226
2-(4-carbamoylpyrazol-1-yl)propanoic acid
CID 19623315
methyl 3-(4-carbamoylpyrazol-1-yl)propanoate
CID 50896619
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
N-methoxy-1-propan-2-ylpyrazole-4-carboxamide
CID 130683619
1-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 174395549
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716
1-[2-amino-1-(2-methoxyphenyl)butyl]pyrazole-4-carboxamide
CID 64781614
1-(1-aminopentan-3-yl)pyrazole-4-carboxamide
CID 64780864
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate
CID 83814581
1-[1-(4-aminoanilino)-1-oxopropan-2-yl]pyrazole-4-carboxamide
CID 64780083

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoylpyrazol-1-yl)butanoate?
The IUPAC name of methyl 3-(4-carbamoylpyrazol-1-yl)butanoate (CID 62828712) is methyl 3-(4-carbamoylpyrazol-1-yl)butanoate.
What is the SMILES notation for methyl 3-(4-carbamoylpyrazol-1-yl)butanoate?
The canonical SMILES for methyl 3-(4-carbamoylpyrazol-1-yl)butanoate is COC(=O)CC(C)n1cc(C(N)=O)cn1.
What is the InChIKey of methyl 3-(4-carbamoylpyrazol-1-yl)butanoate?
The InChIKey is PWJYDNSVVFYQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(3-8(13)15-2)12-5-7(4-11-12)9(10)14/h4-6H,3H2,1-2H3,(H2,10,14).
What are the key properties of methyl 3-(4-carbamoylpyrazol-1-yl)butanoate?
methyl 3-(4-carbamoylpyrazol-1-yl)butanoate has a molecular weight of 211.22 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoylpyrazol-1-yl)butanoate is sourced from PubChem (CID 62828712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).