methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate

C21H20ClN5O4 — CID 58202388

IUPACmethyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(C)c1NC(=O)c1cc(C)nn1-c1ncccc1Cl
InChIInChI=1S/C21H20ClN5O4/c1-12-6-4-7-14(20(29)24-11-17(28)31-3)18(12)25-21(30)16-10-13(2)26-27(16)19-15(22)8-5-9-23-19/h4-10H,11H2,1-3H3,(H,24,29)(H,25,30)
InChIKeySPAPBTHMSYHQEO-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate

methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate (PubChem CID 58202388) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate
PubChem CID58202388
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Namemethyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(C)c1NC(=O)c1cc(C)nn1-c1ncccc1Cl
InChIInChI=1S/C21H20ClN5O4/c1-12-6-4-7-14(20(29)24-11-17(28)31-3)18(12)25-21(30)16-10-13(2)26-27(16)19-15(22)8-5-9-23-19/h4-10H,11H2,1-3H3,(H,24,29)(H,25,30)
InChIKeySPAPBTHMSYHQEO-UHFFFAOYSA-N
XLogP2.69
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate (CID 58202388) is methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(C)c1NC(=O)c1cc(C)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate?
The InChIKey is SPAPBTHMSYHQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-12-6-4-7-14(20(29)24-11-17(28)31-3)18(12)25-21(30)16-10-13(2)26-27(16)19-15(22)8-5-9-23-19/h4-10H,11H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate?
methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate has a molecular weight of 441.88 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]acetate is sourced from PubChem (CID 58202388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).