N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide

C23H19N3O2S — CID 71797426

IUPACN-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide
SMILESCn1nc(CNC(=O)C2c3ccccc3Oc3ccccc32)cc1-c1cccs1
InChIInChI=1S/C23H19N3O2S/c1-26-18(21-11-6-12-29-21)13-15(25-26)14-24-23(27)22-16-7-2-4-9-19(16)28-20-10-5-3-8-17(20)22/h2-13,22H,14H2,1H3,(H,24,27)
InChIKeyFKTDCTYJXAJJAG-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.70
Rot. Bonds4

About N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide

N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide (PubChem CID 71797426) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide
PubChem CID71797426
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide
SMILESCn1nc(CNC(=O)C2c3ccccc3Oc3ccccc32)cc1-c1cccs1
InChIInChI=1S/C23H19N3O2S/c1-26-18(21-11-6-12-29-21)13-15(25-26)14-24-23(27)22-16-7-2-4-9-19(16)28-20-10-5-3-8-17(20)22/h2-13,22H,14H2,1H3,(H,24,27)
InChIKeyFKTDCTYJXAJJAG-UHFFFAOYSA-N
XLogP4.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide (CID 71797426) is N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide is Cn1nc(CNC(=O)C2c3ccccc3Oc3ccccc32)cc1-c1cccs1.
What is the InChIKey of N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide?
The InChIKey is FKTDCTYJXAJJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-26-18(21-11-6-12-29-21)13-15(25-26)14-24-23(27)22-16-7-2-4-9-19(16)28-20-10-5-3-8-17(20)22/h2-13,22H,14H2,1H3,(H,24,27).
What are the key properties of N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide?
N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 71797426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).