2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H21N5O3 — CID 115289027

IUPAC2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCN1CCCN(C(=O)NC(C(=O)O)c2cnn(C)c2)CC1
InChIInChI=1S/C13H21N5O3/c1-16-4-3-5-18(7-6-16)13(21)15-11(12(19)20)10-8-14-17(2)9-10/h8-9,11H,3-7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyFXSABCOWOZNMMV-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.11
Rot. Bonds3

About 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289027) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289027
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCN1CCCN(C(=O)NC(C(=O)O)c2cnn(C)c2)CC1
InChIInChI=1S/C13H21N5O3/c1-16-4-3-5-18(7-6-16)13(21)15-11(12(19)20)10-8-14-17(2)9-10/h8-9,11H,3-7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyFXSABCOWOZNMMV-UHFFFAOYSA-N
XLogP-0.11
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289155
2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289072
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066
2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289133
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289282
2-(1-methylpyrazol-4-yl)-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]acetic acid
CID 115289355
2-[(2-ethylmorpholine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289122
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289027) is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is CN1CCCN(C(=O)NC(C(=O)O)c2cnn(C)c2)CC1.
What is the InChIKey of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is FXSABCOWOZNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-16-4-3-5-18(7-6-16)13(21)15-11(12(19)20)10-8-14-17(2)9-10/h8-9,11H,3-7H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 295.34 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).