3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C18H21N5O4 — CID 122090983

IUPAC3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCc1c(NC(=O)NCC(C)(O)C(=O)O)cnn1-c1cccc(C#N)c1
InChIInChI=1S/C18H21N5O4/c1-3-5-15-14(22-17(26)20-11-18(2,27)16(24)25)10-21-23(15)13-7-4-6-12(8-13)9-19/h4,6-8,10,27H,3,5,11H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyAOLPWTKHIFEQJA-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.65
Rot. Bonds7

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

3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122090983) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122090983
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCc1c(NC(=O)NCC(C)(O)C(=O)O)cnn1-c1cccc(C#N)c1
InChIInChI=1S/C18H21N5O4/c1-3-5-15-14(22-17(26)20-11-18(2,27)16(24)25)10-21-23(15)13-7-4-6-12(8-13)9-19/h4,6-8,10,27H,3,5,11H2,1-2H3,(H,24,25)(H2,20,22,26)
InChIKeyAOLPWTKHIFEQJA-UHFFFAOYSA-N
XLogP1.65
TPSA140.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-2-methyl-3-[[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]carbamoylamino]propanoic acid
CID 122089926
3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090974
1-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122090975
3-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]propanoic acid
CID 122089630
4-methyl-4-[[1-(3-methylphenyl)-5-propylpyrazol-4-yl]carbamoylamino]pentanoic acid
CID 122091735
3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087413
3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079232
2-hydroxy-2-methyl-3-[(4-methylsulfanyl-1-phenylpyrazol-5-yl)carbamoylamino]propanoic acid
CID 122086632
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
N-[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 167852484
1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122090983) is 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CCCc1c(NC(=O)NCC(C)(O)C(=O)O)cnn1-c1cccc(C#N)c1.
What is the InChIKey of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is AOLPWTKHIFEQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-5-15-14(22-17(26)20-11-18(2,27)16(24)25)10-21-23(15)13-7-4-6-12(8-13)9-19/h4,6-8,10,27H,3,5,11H2,1-2H3,(H,24,25)(H2,20,22,26).
What are the key properties of 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 371.40 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyanophenyl)-5-propylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122090983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).