2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate

C27H24N4O4S — CID 58544885

IUPAC2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C27H24N4O4S/c1-36(32,33)35-17-16-31-18-25(20-12-14-28-15-13-20)27(30-31)22-7-10-24(11-8-22)34-19-23-9-6-21-4-2-3-5-26(21)29-23/h2-15,18H,16-17,19H2,1H3
InChIKeySFYOKLFPTSZWTP-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.72
Rot. Bonds9

About 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate

2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 58544885) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate
PubChem CID58544885
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C27H24N4O4S/c1-36(32,33)35-17-16-31-18-25(20-12-14-28-15-13-20)27(30-31)22-7-10-24(11-8-22)34-19-23-9-6-21-4-2-3-5-26(21)29-23/h2-15,18H,16-17,19H2,1H3
InChIKeySFYOKLFPTSZWTP-UHFFFAOYSA-N
XLogP4.72
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate (CID 58544885) is 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.
What is the InChIKey of 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate?
The InChIKey is SFYOKLFPTSZWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-36(32,33)35-17-16-31-18-25(20-12-14-28-15-13-20)27(30-31)22-7-10-24(11-8-22)34-19-23-9-6-21-4-2-3-5-26(21)29-23/h2-15,18H,16-17,19H2,1H3.
What are the key properties of 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate?
2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 500.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 58544885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).