2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid

C13H16N4O2 — CID 116971527

IUPAC2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid
SMILESCC(C)(CNc1ccc(-c2cc[nH]c2)nn1)C(=O)O
InChIInChI=1S/C13H16N4O2/c1-13(2,12(18)19)8-15-11-4-3-10(16-17-11)9-5-6-14-7-9/h3-7,14H,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRNMJURHLBNHTKH-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.99
Rot. Bonds5

About 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid

2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid (PubChem CID 116971527) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid
PubChem CID116971527
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid
SMILESCC(C)(CNc1ccc(-c2cc[nH]c2)nn1)C(=O)O
InChIInChI=1S/C13H16N4O2/c1-13(2,12(18)19)8-15-11-4-3-10(16-17-11)9-5-6-14-7-9/h3-7,14H,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRNMJURHLBNHTKH-UHFFFAOYSA-N
XLogP1.99
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-pyrrolidin-3-ylethyl)-6-(1H-pyrrol-3-yl)pyridazin-3-amine
CID 116972198
4-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]cyclohexan-1-ol
CID 116972281
2,2-dimethyl-N'-(6-phenylpyridazin-3-yl)propane-1,3-diamine
CID 116970880
2,2-dimethyl-3-(pyridin-2-ylamino)propanoic acid
CID 115136447
5-[6-(2,2-dimethylpropylamino)pyridazin-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 53496350
N-pyrrolidin-3-yl-6-(1H-pyrrol-3-yl)pyridazin-3-amine
CID 116970983
3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanoic acid
CID 82090396
6-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167913964
1-N,3-dimethyl-1-N-[6-(1H-pyrrol-3-yl)pyridazin-3-yl]butane-1,3-diamine
CID 116973472
3-anilino-2,2-dimethylpropanoic acid
CID 13028386
2-ethyl-2-[[[6-(ethylcarbamoyl)pyridazin-3-yl]amino]methyl]butanoic acid
CID 115430062
2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid
CID 115430117

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid (CID 116971527) is 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid is CC(C)(CNc1ccc(-c2cc[nH]c2)nn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid?
The InChIKey is RNMJURHLBNHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,12(18)19)8-15-11-4-3-10(16-17-11)9-5-6-14-7-9/h3-7,14H,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid?
2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[6-(1H-pyrrol-3-yl)pyridazin-3-yl]amino]propanoic acid is sourced from PubChem (CID 116971527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).