ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate

C18H23N5O4 — CID 55711421

IUPACethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)C(NC(N)=O)C(C)C)c2)n1
InChIInChI=1S/C18H23N5O4/c1-4-27-17(25)14-8-9-23(22-14)13-7-5-6-12(10-13)20-16(24)15(11(2)3)21-18(19)26/h5-11,15H,4H2,1-3H3,(H,20,24)(H3,19,21,26)
InChIKeyMBJFKMGFWDUAQZ-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.68
Rot. Bonds7

About ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55711421) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID55711421
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Nameethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)C(NC(N)=O)C(C)C)c2)n1
InChIInChI=1S/C18H23N5O4/c1-4-27-17(25)14-8-9-23(22-14)13-7-5-6-12(10-13)20-16(24)15(11(2)3)21-18(19)26/h5-11,15H,4H2,1-3H3,(H,20,24)(H3,19,21,26)
InChIKeyMBJFKMGFWDUAQZ-UHFFFAOYSA-N
XLogP1.68
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
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CID 55711277
ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711477
ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate (CID 55711421) is ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)C(NC(N)=O)C(C)C)c2)n1.
What is the InChIKey of ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is MBJFKMGFWDUAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-4-27-17(25)14-8-9-23(22-14)13-7-5-6-12(10-13)20-16(24)15(11(2)3)21-18(19)26/h5-11,15H,4H2,1-3H3,(H,20,24)(H3,19,21,26).
What are the key properties of ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55711421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).