ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate

C20H19ClN4O3 — CID 154873542

IUPACethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1
InChIInChI=1S/C20H19ClN4O3/c1-3-28-20(27)17-10-16(24-25-17)14-6-13(7-15(21)9-14)8-19(26)23-18-11-22-5-4-12(18)2/h4-7,9-11H,3,8H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQQHBVQRADQFKIO-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.79
Rot. Bonds6

About ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate

ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 154873542) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate
PubChem CID154873542
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Nameethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1
InChIInChI=1S/C20H19ClN4O3/c1-3-28-20(27)17-10-16(24-25-17)14-6-13(7-15(21)9-14)8-19(26)23-18-11-22-5-4-12(18)2/h4-7,9-11H,3,8H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQQHBVQRADQFKIO-UHFFFAOYSA-N
XLogP3.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate (CID 154873542) is ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1.
What is the InChIKey of ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is QQHBVQRADQFKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-3-28-20(27)17-10-16(24-25-17)14-6-13(7-15(21)9-14)8-19(26)23-18-11-22-5-4-12(18)2/h4-7,9-11H,3,8H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate?
ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-[2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 154873542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).