3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid

C16H21N5O2 — CID 20855149

IUPAC3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H21N5O2/c1-11-13(5-8-16(22)23)12(2)21(19-11)15-7-6-14(17-18-15)20-9-3-4-10-20/h6-7H,3-5,8-10H2,1-2H3,(H,22,23)
InChIKeyMKSVOYXMKLYFRE-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.90
Rot. Bonds5

About 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid (PubChem CID 20855149) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
PubChem CID20855149
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H21N5O2/c1-11-13(5-8-16(22)23)12(2)21(19-11)15-7-6-14(17-18-15)20-9-3-4-10-20/h6-7H,3-5,8-10H2,1-2H3,(H,22,23)
InChIKeyMKSVOYXMKLYFRE-UHFFFAOYSA-N
XLogP1.90
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid (CID 20855149) is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
The InChIKey is MKSVOYXMKLYFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11-13(5-8-16(22)23)12(2)21(19-11)15-7-6-14(17-18-15)20-9-3-4-10-20/h6-7H,3-5,8-10H2,1-2H3,(H,22,23).
What are the key properties of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid has a molecular weight of 315.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 20855149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).