ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate

C18H24N4O3 — CID 125179536

IUPACethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC[C@@H](C)n2nc(C)cc2C)cc1
InChIInChI=1S/C18H24N4O3/c1-5-25-17(23)15-6-8-16(9-7-15)20-18(24)19-11-14(4)22-13(3)10-12(2)21-22/h6-10,14H,5,11H2,1-4H3,(H2,19,20,24)/t14-/m1/s1
InChIKeyXCFCDWIOAWQDOD-CQSZACIVSA-N
MW344.42 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate

ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate (PubChem CID 125179536) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate
PubChem CID125179536
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nameethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC[C@@H](C)n2nc(C)cc2C)cc1
InChIInChI=1S/C18H24N4O3/c1-5-25-17(23)15-6-8-16(9-7-15)20-18(24)19-11-14(4)22-13(3)10-12(2)21-22/h6-10,14H,5,11H2,1-4H3,(H2,19,20,24)/t14-/m1/s1
InChIKeyXCFCDWIOAWQDOD-CQSZACIVSA-N
XLogP3.06
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)butanamide
CID 15943628
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
1-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 125165743
1-(6-chloro-2-methyl-3-pyridinyl)-3-[2-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 118793816
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate (CID 125179536) is ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC[C@@H](C)n2nc(C)cc2C)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate?
The InChIKey is XCFCDWIOAWQDOD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-5-25-17(23)15-6-8-16(9-7-15)20-18(24)19-11-14(4)22-13(3)10-12(2)21-22/h6-10,14H,5,11H2,1-4H3,(H2,19,20,24)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate?
ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate has a molecular weight of 344.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]carbamoylamino]benzoate is sourced from PubChem (CID 125179536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).