methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate

C10H14N4O4 — CID 89250084

IUPACmethyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCC=O)c(C(N)=O)c1N
InChIInChI=1S/C10H14N4O4/c1-18-10(17)7-6(11)8(9(12)16)14(13-7)4-2-3-5-15/h5H,2-4,11H2,1H3,(H2,12,16)
InChIKeyVPMLJHFTGGDMSU-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.67
Rot. Bonds6

About methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate

methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate (PubChem CID 89250084) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate
PubChem CID89250084
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Namemethyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCC=O)c(C(N)=O)c1N
InChIInChI=1S/C10H14N4O4/c1-18-10(17)7-6(11)8(9(12)16)14(13-7)4-2-3-5-15/h5H,2-4,11H2,1H3,(H2,12,16)
InChIKeyVPMLJHFTGGDMSU-UHFFFAOYSA-N
XLogP-0.67
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate
CID 164537514
ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate
CID 70837925
methyl 4-amino-1-(2-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 58935634
methyl 4-amino-1-(5-hydroxypentyl)pyrazole-3-carboxylate
CID 107344620
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
4-amino-1-(2-methoxyethyl)-3-propylpyrazole-5-carboxamide
CID 58802992
methyl 5-amino-1,4-dipropylpyrazole-3-carboxylate
CID 165475313
methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate
CID 174594348
methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
CID 103546247
N-methoxy-5-oxopentanamide
CID 91086399
3-(5-amino-4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 82209045

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate (CID 89250084) is methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate is COC(=O)c1nn(CCCC=O)c(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate?
The InChIKey is VPMLJHFTGGDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-18-10(17)7-6(11)8(9(12)16)14(13-7)4-2-3-5-15/h5H,2-4,11H2,1H3,(H2,12,16).
What are the key properties of methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate?
methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate has a molecular weight of 254.25 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate is sourced from PubChem (CID 89250084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).