2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid

C12H17N5O4 — CID 63286943

IUPAC2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
SMILESCOCCN(CCC#N)C(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C12H17N5O4/c1-21-6-5-16(4-2-3-13)12(20)15-10-7-14-17(8-10)9-11(18)19/h7-8H,2,4-6,9H2,1H3,(H,15,20)(H,18,19)
InChIKeyBKHASNTWZNUUOU-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.36
Rot. Bonds8

About 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 63286943) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID63286943
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
SMILESCOCCN(CCC#N)C(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C12H17N5O4/c1-21-6-5-16(4-2-3-13)12(20)15-10-7-14-17(8-10)9-11(18)19/h7-8H,2,4-6,9H2,1H3,(H,15,20)(H,18,19)
InChIKeyBKHASNTWZNUUOU-UHFFFAOYSA-N
XLogP0.36
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-ethylpyrazol-4-yl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79272091
2-[4-[[butyl(2-hydroxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 61447696
2-[2-methoxyethyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 79269689
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 63286808
2-[4-[[butyl(methyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 61184087
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
2-[4-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 54994977
1-(2-cyanoethyl)-1-(2-methoxyethyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 71861653
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
3-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63286955
2-[4-[[methyl(2-methylpropyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 61195310
2-[4-(2-methoxyethylsulfonylamino)pyrazol-1-yl]acetic acid
CID 55009982

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid (CID 63286943) is 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid is COCCN(CCC#N)C(=O)Nc1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is BKHASNTWZNUUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-21-6-5-16(4-2-3-13)12(20)15-10-7-14-17(8-10)9-11(18)19/h7-8H,2,4-6,9H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 63286943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).