tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate

C18H24N4O3 — CID 122134451

IUPACtert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate
SMILESCc1c(CNC(=O)Nc2ccccc2C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C18H24N4O3/c1-12-13(11-20-22(12)5)10-19-17(24)21-15-9-7-6-8-14(15)16(23)25-18(2,3)4/h6-9,11H,10H2,1-5H3,(H2,19,21,24)
InChIKeyOVOALTSQRQDPFX-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate

tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate (PubChem CID 122134451) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate
PubChem CID122134451
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nametert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate
SMILESCc1c(CNC(=O)Nc2ccccc2C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C18H24N4O3/c1-12-13(11-20-22(12)5)10-19-17(24)21-15-9-7-6-8-14(15)16(23)25-18(2,3)4/h6-9,11H,10H2,1-5H3,(H2,19,21,24)
InChIKeyOVOALTSQRQDPFX-UHFFFAOYSA-N
XLogP3.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(ethylamino)benzamide
CID 106049267
3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106037408
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methyl-4-pyridinyl)urea
CID 75514694
1-(4,5-dichloro-2-methoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 99833219
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75523319
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate
CID 126835673
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
tert-butyl 1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]cyclobutane-1-carboxylate
CID 126822697
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethoxybenzamide
CID 19282116
1-(2-chloro-4-propan-2-yloxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 99823736
1-[4-(aminomethyl)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 106049514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate?
The IUPAC name of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate (CID 122134451) is tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate is Cc1c(CNC(=O)Nc2ccccc2C(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate?
The InChIKey is OVOALTSQRQDPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-13(11-20-22(12)5)10-19-17(24)21-15-9-7-6-8-14(15)16(23)25-18(2,3)4/h6-9,11H,10H2,1-5H3,(H2,19,21,24).
What are the key properties of tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate?
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate has a molecular weight of 344.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 122134451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).