3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid

C19H27N5O2 — CID 20855178

IUPAC3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N(C)C3CCCCC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C19H27N5O2/c1-13-16(9-12-19(25)26)14(2)24(22-13)18-11-10-17(20-21-18)23(3)15-7-5-4-6-8-15/h10-11,15H,4-9,12H2,1-3H3,(H,25,26)
InChIKeyGKTHDMXWYCKPLW-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.07
Rot. Bonds6

About 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 20855178) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID20855178
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(N(C)C3CCCCC3)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C19H27N5O2/c1-13-16(9-12-19(25)26)14(2)24(22-13)18-11-10-17(20-21-18)23(3)15-7-5-4-6-8-15/h10-11,15H,4-9,12H2,1-3H3,(H,25,26)
InChIKeyGKTHDMXWYCKPLW-UHFFFAOYSA-N
XLogP3.07
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 20855116
CID 20855116
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CID 20855147
CID 20855147
CID 20855149
CID 20855149
CID 20855172
CID 20855172
CID 20855175
CID 20855175
CID 20855176
CID 20855176
CID 20946916
CID 20946916
CID 46253540
CID 46253540
CID 153344679
CID 153344679

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 20855178) is 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(N(C)C3CCCCC3)nn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is GKTHDMXWYCKPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-13-16(9-12-19(25)26)14(2)24(22-13)18-11-10-17(20-21-18)23(3)15-7-5-4-6-8-15/h10-11,15H,4-9,12H2,1-3H3,(H,25,26).
What are the key properties of 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 357.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 20855178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).