methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate

C15H17N5O4 — CID 971834

IUPACmethyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate
SMILESCCn1cc(NC(=O)Nc2ccccc2C(=O)OC)c(C(N)=O)n1
InChIInChI=1S/C15H17N5O4/c1-3-20-8-11(12(19-20)13(16)21)18-15(23)17-10-7-5-4-6-9(10)14(22)24-2/h4-8H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)
InChIKeySDVUTGHSQNQVPL-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.43
Rot. Bonds5

About methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate

methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate (PubChem CID 971834) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate
PubChem CID971834
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Namemethyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate
SMILESCCn1cc(NC(=O)Nc2ccccc2C(=O)OC)c(C(N)=O)n1
InChIInChI=1S/C15H17N5O4/c1-3-20-8-11(12(19-20)13(16)21)18-15(23)17-10-7-5-4-6-9(10)14(22)24-2/h4-8H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)
InChIKeySDVUTGHSQNQVPL-UHFFFAOYSA-N
XLogP1.43
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate (CID 971834) is methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate is CCn1cc(NC(=O)Nc2ccccc2C(=O)OC)c(C(N)=O)n1.
What is the InChIKey of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate?
The InChIKey is SDVUTGHSQNQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-3-20-8-11(12(19-20)13(16)21)18-15(23)17-10-7-5-4-6-9(10)14(22)24-2/h4-8H,3H2,1-2H3,(H2,16,21)(H2,17,18,23).
What are the key properties of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate?
methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate has a molecular weight of 331.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 971834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).