2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C20H18ClN3O4 — CID 90204966

IUPAC2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1
InChIInChI=1S/C20H18ClN3O4/c21-16-4-3-15(17(10-16)27-11-13-1-2-13)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18/h3-10,13H,1-2,11-12H2,(H,25,26)
InChIKeyCCXBVLGMHSEBLX-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.99
Rot. Bonds8

About 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 90204966) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID90204966
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1
InChIInChI=1S/C20H18ClN3O4/c21-16-4-3-15(17(10-16)27-11-13-1-2-13)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18/h3-10,13H,1-2,11-12H2,(H,25,26)
InChIKeyCCXBVLGMHSEBLX-UHFFFAOYSA-N
XLogP3.99
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 90204966) is 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1.
What is the InChIKey of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is CCXBVLGMHSEBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-16-4-3-15(17(10-16)27-11-13-1-2-13)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18/h3-10,13H,1-2,11-12H2,(H,25,26).
What are the key properties of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 399.83 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90204966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).