3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid

C14H23N5O4 — CID 74232851

IUPAC3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCn1cc(NC(=O)CN2CCN(CCC(=O)O)CC(O)C2)cn1
InChIInChI=1S/C14H23N5O4/c1-17-7-11(6-15-17)16-13(21)10-19-5-4-18(3-2-14(22)23)8-12(20)9-19/h6-7,12,20H,2-5,8-10H2,1H3,(H,16,21)(H,22,23)
InChIKeyVDZFKQAQASWEAG-UHFFFAOYSA-N
MW325.37 g/mol
LogP-1.19
Rot. Bonds6

About 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid

3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid (PubChem CID 74232851) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid
PubChem CID74232851
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCn1cc(NC(=O)CN2CCN(CCC(=O)O)CC(O)C2)cn1
InChIInChI=1S/C14H23N5O4/c1-17-7-11(6-15-17)16-13(21)10-19-5-4-18(3-2-14(22)23)8-12(20)9-19/h6-7,12,20H,2-5,8-10H2,1H3,(H,16,21)(H,22,23)
InChIKeyVDZFKQAQASWEAG-UHFFFAOYSA-N
XLogP-1.19
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid with MolForge

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Related Compounds

N-(1-methylpyrazol-4-yl)-2-piperazin-1-ylacetamide
CID 43535278
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CID 95719460
3-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43397416
6-[(1-methylpyrazol-4-yl)carbamoylamino]-6-oxohexanoic acid
CID 43535239
5-[(1-methylpyrazol-4-yl)amino]pentanoic acid
CID 79778286
4,4,4-trifluoro-N-(1-methylpyrazol-4-yl)butanamide
CID 155981643
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43535051
2-(5-bromo-2-oxo-1-pyridinyl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32609841
N-cyclopropyl-1-[1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]piperidin-4-yl]piperidine-3-carboxamide
CID 56861430
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43535047
N-(1-methylpyrazol-4-yl)-3-pyridin-4-ylpropanamide
CID 60508064
3-(3-hydroxyazetidin-1-yl)-N-phenylpropanamide
CID 63282500

Frequently Asked Questions

What is the IUPAC name of 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid (CID 74232851) is 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid is Cn1cc(NC(=O)CN2CCN(CCC(=O)O)CC(O)C2)cn1.
What is the InChIKey of 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is VDZFKQAQASWEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4/c1-17-7-11(6-15-17)16-13(21)10-19-5-4-18(3-2-14(22)23)8-12(20)9-19/h6-7,12,20H,2-5,8-10H2,1H3,(H,16,21)(H,22,23).
What are the key properties of 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid?
3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 325.37 g/mol, XLogP of -1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-hydroxy-4-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 74232851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).