2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid

C22H25N3O3 — CID 120527157

IUPAC2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESCc1c(C(=O)NCC(Cc2ccc3ccccc3c2)C(=O)O)cnn1C(C)C
InChIInChI=1S/C22H25N3O3/c1-14(2)25-15(3)20(13-24-25)21(26)23-12-19(22(27)28)11-16-8-9-17-6-4-5-7-18(17)10-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyCBNAEFYDMJGYPC-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.60
Rot. Bonds7

About 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid

2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 120527157) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
PubChem CID120527157
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESCc1c(C(=O)NCC(Cc2ccc3ccccc3c2)C(=O)O)cnn1C(C)C
InChIInChI=1S/C22H25N3O3/c1-14(2)25-15(3)20(13-24-25)21(26)23-12-19(22(27)28)11-16-8-9-17-6-4-5-7-18(17)10-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyCBNAEFYDMJGYPC-UHFFFAOYSA-N
XLogP3.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525159
2-[(2-methoxyphenyl)methyl]-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120533150
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 122146595
(2R)-2-[(furan-3-carbonylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 97324644
(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 97234505
2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245465
2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 120687756
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid
CID 119245485
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245413

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid (CID 120527157) is 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid is Cc1c(C(=O)NCC(Cc2ccc3ccccc3c2)C(=O)O)cnn1C(C)C.
What is the InChIKey of 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is CBNAEFYDMJGYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)25-15(3)20(13-24-25)21(26)23-12-19(22(27)28)11-16-8-9-17-6-4-5-7-18(17)10-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 120527157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).