[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid

C13H10F2N4O5 — CID 69107534

IUPAC[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid
SMILESCn1ncc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1NC(=O)O
InChIInChI=1S/C13H10F2N4O5/c1-19-10(18-12(21)22)7(5-16-19)11(20)17-6-2-3-8-9(4-6)24-13(14,15)23-8/h2-5,18H,1H3,(H,17,20)(H,21,22)
InChIKeyWWRJEIBOUCTJGA-UHFFFAOYSA-N
MW340.24 g/mol
LogP2.08
Rot. Bonds3

About [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid

[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid (PubChem CID 69107534) has the molecular formula C13H10F2N4O5 and a molecular weight of 340.24 g/mol. Its IUPAC name is [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid
PubChem CID69107534
Molecular FormulaC13H10F2N4O5
Molecular Weight340.24 g/mol
Exact Mass340.06
IUPAC Name[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid
SMILESCn1ncc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1NC(=O)O
InChIInChI=1S/C13H10F2N4O5/c1-19-10(18-12(21)22)7(5-16-19)11(20)17-6-2-3-8-9(4-6)24-13(14,15)23-8/h2-5,18H,1H3,(H,17,20)(H,21,22)
InChIKeyWWRJEIBOUCTJGA-UHFFFAOYSA-N
XLogP2.08
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide
CID 65354860
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 24516156
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 571626
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3-carboxamide
CID 24532820
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzamide
CID 26954091
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807870
N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]-3-methoxyphenyl]-2-methylpyrazole-3-carboxamide
CID 169308128
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 47177474
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 55799776

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid?
The IUPAC name of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid (CID 69107534) is [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid.
What is the SMILES notation for [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid?
The canonical SMILES for [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid is Cn1ncc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1NC(=O)O.
What is the InChIKey of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid?
The InChIKey is WWRJEIBOUCTJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O5/c1-19-10(18-12(21)22)7(5-16-19)11(20)17-6-2-3-8-9(4-6)24-13(14,15)23-8/h2-5,18H,1H3,(H,17,20)(H,21,22).
What are the key properties of [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid?
[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid has a molecular weight of 340.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid is sourced from PubChem (CID 69107534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).