ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid

C37H52N4O2 — CID 161113756

IUPACethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESC.C.CC.CC.CC.CC.O=C(O)c1c(-c2ccccc2)nn2ccccc12.c1ccc(-c2cc3ccccn3n2)cc1
InChIInChI=1S/C14H10N2O2.C13H10N2.4C2H6.2CH4/c17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;1-2-6-11(7-3-1)13-10-12-8-4-5-9-15(12)14-13;4*1-2;;/h1-9H,(H,17,18);1-10H;4*1-2H3;2*1H4
InChIKeyUKASCRMHXIPCAN-UHFFFAOYSA-N
MW584.85 g/mol
LogP11.08
Rot. Bonds3

About ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid

ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid (PubChem CID 161113756) has the molecular formula C37H52N4O2 and a molecular weight of 584.85 g/mol. Its IUPAC name is ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
PubChem CID161113756
Molecular FormulaC37H52N4O2
Molecular Weight584.85 g/mol
Exact Mass584.41
IUPAC Nameethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESC.C.CC.CC.CC.CC.O=C(O)c1c(-c2ccccc2)nn2ccccc12.c1ccc(-c2cc3ccccn3n2)cc1
InChIInChI=1S/C14H10N2O2.C13H10N2.4C2H6.2CH4/c17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;1-2-6-11(7-3-1)13-10-12-8-4-5-9-15(12)14-13;4*1-2;;/h1-9H,(H,17,18);1-10H;4*1-2H3;2*1H4
InChIKeyUKASCRMHXIPCAN-UHFFFAOYSA-N
XLogP11.08
TPSA71.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 2795462
3-[(6-Chloro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]benzoic acid
CID 60151013
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
6-[(6-Cyano-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704841
6-[(6-Fluoro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704854
6-[(6-Cyclopropyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704858
8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridine-2-carboxylic acid
CID 118660735
1-[3-[3-(2-Propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
CID 126754761
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylpyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76325126

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
The IUPAC name of ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid (CID 161113756) is ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid.
What is the SMILES notation for ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
The canonical SMILES for ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid is C.C.CC.CC.CC.CC.O=C(O)c1c(-c2ccccc2)nn2ccccc12.c1ccc(-c2cc3ccccn3n2)cc1.
What is the InChIKey of ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
The InChIKey is UKASCRMHXIPCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C13H10N2.4C2H6.2CH4/c17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;1-2-6-11(7-3-1)13-10-12-8-4-5-9-15(12)14-13;4*1-2;;/h1-9H,(H,17,18);1-10H;4*1-2H3;2*1H4.
What are the key properties of ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid has a molecular weight of 584.85 g/mol, XLogP of 11.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 161113756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).