5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide

C26H23Cl2N5O4 — CID 118497103

IUPAC5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
SMILESCOCc1cccc(-c2cc(C(=O)Nc3cc(C(=O)NCCO)nn3-c3ccccc3)c(Cl)cc2Cl)n1
InChIInChI=1S/C26H23Cl2N5O4/c1-37-15-16-6-5-9-22(30-16)18-12-19(21(28)13-20(18)27)25(35)31-24-14-23(26(36)29-10-11-34)32-33(24)17-7-3-2-4-8-17/h2-9,12-14,34H,10-11,15H2,1H3,(H,29,36)(H,31,35)
InChIKeyNEHWOCKTOGJJIK-UHFFFAOYSA-N
MW540.41 g/mol
LogP4.36
Rot. Bonds9

About 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide

5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 118497103) has the molecular formula C26H23Cl2N5O4 and a molecular weight of 540.41 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
PubChem CID118497103
Molecular FormulaC26H23Cl2N5O4
Molecular Weight540.41 g/mol
Exact Mass539.11
IUPAC Name5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
SMILESCOCc1cccc(-c2cc(C(=O)Nc3cc(C(=O)NCCO)nn3-c3ccccc3)c(Cl)cc2Cl)n1
InChIInChI=1S/C26H23Cl2N5O4/c1-37-15-16-6-5-9-22(30-16)18-12-19(21(28)13-20(18)27)25(35)31-24-14-23(26(36)29-10-11-34)32-33(24)17-7-3-2-4-8-17/h2-9,12-14,34H,10-11,15H2,1H3,(H,29,36)(H,31,35)
InChIKeyNEHWOCKTOGJJIK-UHFFFAOYSA-N
XLogP4.36
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide (CID 118497103) is 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide is COCc1cccc(-c2cc(C(=O)Nc3cc(C(=O)NCCO)nn3-c3ccccc3)c(Cl)cc2Cl)n1.
What is the InChIKey of 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is NEHWOCKTOGJJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O4/c1-37-15-16-6-5-9-22(30-16)18-12-19(21(28)13-20(18)27)25(35)31-24-14-23(26(36)29-10-11-34)32-33(24)17-7-3-2-4-8-17/h2-9,12-14,34H,10-11,15H2,1H3,(H,29,36)(H,31,35).
What are the key properties of 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide?
5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 540.41 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dichloro-5-[6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 118497103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).