3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C19H23N5O3 — CID 122090974

IUPAC3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCCc1c(NC(=O)N(C)CC(C)C(=O)O)cnn1-c1cccc(C#N)c1
InChIInChI=1S/C19H23N5O3/c1-4-6-17-16(22-19(27)23(3)12-13(2)18(25)26)11-21-24(17)15-8-5-7-14(9-15)10-20/h5,7-9,11,13H,4,6,12H2,1-3H3,(H,22,27)(H,25,26)
InChIKeySBRMDUFLRNKDMY-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.88
Rot. Bonds7

About 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122090974) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122090974
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCCc1c(NC(=O)N(C)CC(C)C(=O)O)cnn1-c1cccc(C#N)c1
InChIInChI=1S/C19H23N5O3/c1-4-6-17-16(22-19(27)23(3)12-13(2)18(25)26)11-21-24(17)15-8-5-7-14(9-15)10-20/h5,7-9,11,13H,4,6,12H2,1-3H3,(H,22,27)(H,25,26)
InChIKeySBRMDUFLRNKDMY-UHFFFAOYSA-N
XLogP2.88
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122090974) is 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid is CCCc1c(NC(=O)N(C)CC(C)C(=O)O)cnn1-c1cccc(C#N)c1.
What is the InChIKey of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SBRMDUFLRNKDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-4-6-17-16(22-19(27)23(3)12-13(2)18(25)26)11-21-24(17)15-8-5-7-14(9-15)10-20/h5,7-9,11,13H,4,6,12H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 369.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122090974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).