[3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid

C10H13BN2O5 — CID 169092509

IUPAC[3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid
SMILESCOC(=O)C1CC(n2cc(B(O)O)c(C=O)n2)C1
InChIInChI=1S/C10H13BN2O5/c1-18-10(15)6-2-7(3-6)13-4-8(11(16)17)9(5-14)12-13/h4-7,16-17H,2-3H2,1H3
InChIKeyPVDRLSSLVFQVBI-UHFFFAOYSA-N
MW252.03 g/mol
LogP-1.50
Rot. Bonds4

About [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid

[3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid (PubChem CID 169092509) has the molecular formula C10H13BN2O5 and a molecular weight of 252.03 g/mol. Its IUPAC name is [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid
PubChem CID169092509
Molecular FormulaC10H13BN2O5
Molecular Weight252.03 g/mol
Exact Mass252.09
IUPAC Name[3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid
SMILESCOC(=O)C1CC(n2cc(B(O)O)c(C=O)n2)C1
InChIInChI=1S/C10H13BN2O5/c1-18-10(15)6-2-7(3-6)13-4-8(11(16)17)9(5-14)12-13/h4-7,16-17H,2-3H2,1H3
InChIKeyPVDRLSSLVFQVBI-UHFFFAOYSA-N
XLogP-1.50
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.03
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-spiro[1,3-dioxole-2,5'-6,7-dihydro-4H-indazole]-2'-ylcyclobutane-1-carboxylate
CID 156698526
methyl 9-methyl-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 171936317
trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate
CID 125469885
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
methyl 3-[6-methoxy-5-[(3-methylbenzoyl)amino]indazol-2-yl]cyclobutane-1-carboxylate
CID 165063639
methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 175181258
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
CID 135374496
methyl (1R,3S,4S)-3-amino-4-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 68685176
methyl 3-[4-[[2-(4-methoxyphenyl)acetyl]amino]imidazol-1-yl]cyclobutane-1-carboxylate
CID 45485561

Frequently Asked Questions

What is the IUPAC name of [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid (CID 169092509) is [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid is COC(=O)C1CC(n2cc(B(O)O)c(C=O)n2)C1.
What is the InChIKey of [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid?
The InChIKey is PVDRLSSLVFQVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O5/c1-18-10(15)6-2-7(3-6)13-4-8(11(16)17)9(5-14)12-13/h4-7,16-17H,2-3H2,1H3.
What are the key properties of [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid?
[3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid has a molecular weight of 252.03 g/mol, XLogP of -1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyl-1-(3-methoxycarbonylcyclobutyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 169092509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).