N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide

C20H18N4O4 — CID 4776537

IUPACN-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H18N4O4/c1-2-24-16(8-9-21-24)20(26)23-15-5-3-4-14(11-15)22-19(25)13-6-7-17-18(10-13)28-12-27-17/h3-11H,2,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyNYHCYVSLWBIDEL-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.14
Rot. Bonds5

About N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide

N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 4776537) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide
PubChem CID4776537
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC NameN-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H18N4O4/c1-2-24-16(8-9-21-24)20(26)23-15-5-3-4-14(11-15)22-19(25)13-6-7-17-18(10-13)28-12-27-17/h3-11H,2,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyNYHCYVSLWBIDEL-UHFFFAOYSA-N
XLogP3.14
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[3-[[(2S)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 97067674
N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 97067675
N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264027
N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 38496033
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 34968963
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092846

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide (CID 4776537) is N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is NYHCYVSLWBIDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-2-24-16(8-9-21-24)20(26)23-15-5-3-4-14(11-15)22-19(25)13-6-7-17-18(10-13)28-12-27-17/h3-11H,2,12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide?
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 4776537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).