2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid

C16H21N3O5 — CID 120822737

IUPAC2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1nn(C)c(OC)c1CNC(=O)c1cc(C(=O)O)c(CC)o1
InChIInChI=1S/C16H21N3O5/c1-5-11-10(15(23-4)19(3)18-11)8-17-14(20)13-7-9(16(21)22)12(6-2)24-13/h7H,5-6,8H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyPORNQDLDROQTRU-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.77
Rot. Bonds7

About 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid

2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid (PubChem CID 120822737) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid
PubChem CID120822737
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid
SMILESCCc1nn(C)c(OC)c1CNC(=O)c1cc(C(=O)O)c(CC)o1
InChIInChI=1S/C16H21N3O5/c1-5-11-10(15(23-4)19(3)18-11)8-17-14(20)13-7-9(16(21)22)12(6-2)24-13/h7H,5-6,8H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyPORNQDLDROQTRU-UHFFFAOYSA-N
XLogP1.77
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184
2-ethyl-5-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120821645
2-ethyl-5-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120820753
2-ethyl-5-(2-methoxyethylcarbamoyl)furan-3-carboxylic acid
CID 120820543
2-ethyl-5-[(3-methoxy-4-methylphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120821415
5-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821790
5-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821000
2-ethyl-5-[2-(4-methoxyphenoxy)ethylcarbamoyl]furan-3-carboxylic acid
CID 120820781
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822640
3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 136549096
1-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75507990

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid (CID 120822737) is 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid is CCc1nn(C)c(OC)c1CNC(=O)c1cc(C(=O)O)c(CC)o1.
What is the InChIKey of 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is PORNQDLDROQTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-5-11-10(15(23-4)19(3)18-11)8-17-14(20)13-7-9(16(21)22)12(6-2)24-13/h7H,5-6,8H2,1-4H3,(H,17,20)(H,21,22).
What are the key properties of 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid?
2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 120822737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).