[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate

C16H19N5O4 — CID 4847625

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H19N5O4/c1-10(2)21-13(7-8-18-21)20-14(22)9-25-15(23)11-3-5-12(6-4-11)19-16(17)24/h3-8,10H,9H2,1-2H3,(H,20,22)(H3,17,19,24)
InChIKeyHOWQEAIMFDFBEP-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.75
Rot. Bonds6

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate (PubChem CID 4847625) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate
PubChem CID4847625
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H19N5O4/c1-10(2)21-13(7-8-18-21)20-14(22)9-25-15(23)11-3-5-12(6-4-11)19-16(17)24/h3-8,10H,9H2,1-2H3,(H,20,22)(H3,17,19,24)
InChIKeyHOWQEAIMFDFBEP-UHFFFAOYSA-N
XLogP1.75
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
CID 16276659
ethyl 4-({[(1-methyl-1H-pyrazol-3-yl)amino]carbonyl}amino)benzoate
CID 971878
ethyl 5-amino-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrazole-4-carboxylate
CID 975290
[2-(4-Methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2547990
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Methyl 4-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16027056
2-(2-Hydroxyethylamino)benzoic acid [2-[(2-isopropylpyrazol-3-yl)amino]-2-keto-1-methyl-ethyl] ester
CID 16280630
2-methoxy-N-{1-[1-(4-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide
CID 24790333
Ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 5307961
Ethyl 5-benzamido-1-[2-(benzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6620111
Tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535697

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate (CID 4847625) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate is CC(C)n1nccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate?
The InChIKey is HOWQEAIMFDFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-10(2)21-13(7-8-18-21)20-14(22)9-25-15(23)11-3-5-12(6-4-11)19-16(17)24/h3-8,10H,9H2,1-2H3,(H,20,22)(H3,17,19,24).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate has a molecular weight of 345.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 4847625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).