methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate

C16H20N4O3 — CID 125130711

IUPACmethyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)N[C@H](C)c2cnn(C)c2)c1
InChIInChI=1S/C16H20N4O3/c1-10-5-6-12(15(21)23-4)7-14(10)19-16(22)18-11(2)13-8-17-20(3)9-13/h5-9,11H,1-4H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyVHIVMMNXOVLCDB-LLVKDONJSA-N
MW316.36 g/mol
LogP2.40
Rot. Bonds4

About methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate

methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate (PubChem CID 125130711) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate
PubChem CID125130711
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)N[C@H](C)c2cnn(C)c2)c1
InChIInChI=1S/C16H20N4O3/c1-10-5-6-12(15(21)23-4)7-14(10)19-16(22)18-11(2)13-8-17-20(3)9-13/h5-9,11H,1-4H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyVHIVMMNXOVLCDB-LLVKDONJSA-N
XLogP2.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate with MolForge

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Related Compounds

methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
1-(5-chloro-2-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147188
1-(3-acetylphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147173
1-(4-chloro-2-ethoxyphenyl)-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97101111
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
1-(2-chloro-4,6-dimethyl-3-pyridinyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 96524434
methyl 4-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 6467487
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-4-methylbenzoate
CID 65192221
methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate
CID 42887736
2-amino-N-(2,5-dimethylphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289607
methyl 3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoylamino]-4-methoxybenzoate
CID 97452026

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate (CID 125130711) is methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate is COC(=O)c1ccc(C)c(NC(=O)N[C@H](C)c2cnn(C)c2)c1.
What is the InChIKey of methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate?
The InChIKey is VHIVMMNXOVLCDB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-5-6-12(15(21)23-4)7-14(10)19-16(22)18-11(2)13-8-17-20(3)9-13/h5-9,11H,1-4H3,(H2,18,19,22)/t11-/m1/s1.
What are the key properties of methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate?
methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate has a molecular weight of 316.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate is sourced from PubChem (CID 125130711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).