[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate

C13H18N4O4 — CID 30179086

IUPAC[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)cnn1C
InChIInChI=1S/C13H18N4O4/c1-7-10(6-14-17(7)3)12(19)21-8(2)11(18)16-13(20)15-9-4-5-9/h6,8-9H,4-5H2,1-3H3,(H2,15,16,18,20)/t8-/m0/s1
InChIKeyQWXANLISAUBWIR-QMMMGPOBSA-N
MW294.31 g/mol
LogP0.26
Rot. Bonds4

About [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate

[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 30179086) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID30179086
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)cnn1C
InChIInChI=1S/C13H18N4O4/c1-7-10(6-14-17(7)3)12(19)21-8(2)11(18)16-13(20)15-9-4-5-9/h6,8-9H,4-5H2,1-3H3,(H2,15,16,18,20)/t8-/m0/s1
InChIKeyQWXANLISAUBWIR-QMMMGPOBSA-N
XLogP0.26
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(cycloheptylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 47017814
[1-(tert-butylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46693401
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18122177
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844460
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 43031206
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722733
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43024353
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840512
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16575470
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 46790726

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate (CID 30179086) is [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)cnn1C.
What is the InChIKey of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is QWXANLISAUBWIR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7-10(6-14-17(7)3)12(19)21-8(2)11(18)16-13(20)15-9-4-5-9/h6,8-9H,4-5H2,1-3H3,(H2,15,16,18,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 30179086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).