ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate

C20H22N4O3 — CID 70201144

IUPACethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
SMILESCCCOc1ccccc1Nc1c(-c2ccccn2)n[nH]c1C(=O)OCC
InChIInChI=1S/C20H22N4O3/c1-3-13-27-16-11-6-5-9-14(16)22-18-17(15-10-7-8-12-21-15)23-24-19(18)20(25)26-4-2/h5-12,22H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyYYRYTNMWFLTICV-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.18
Rot. Bonds8

About ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate

ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate (PubChem CID 70201144) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
PubChem CID70201144
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
SMILESCCCOc1ccccc1Nc1c(-c2ccccn2)n[nH]c1C(=O)OCC
InChIInChI=1S/C20H22N4O3/c1-3-13-27-16-11-6-5-9-14(16)22-18-17(15-10-7-8-12-21-15)23-24-19(18)20(25)26-4-2/h5-12,22H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyYYRYTNMWFLTICV-UHFFFAOYSA-N
XLogP4.18
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
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CID 19872099
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6-methyl-N-(2-propoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 171093697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate (CID 70201144) is ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate is CCCOc1ccccc1Nc1c(-c2ccccn2)n[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
The InChIKey is YYRYTNMWFLTICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-13-27-16-11-6-5-9-14(16)22-18-17(15-10-7-8-12-21-15)23-24-19(18)20(25)26-4-2/h5-12,22H,3-4,13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate?
ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-propoxyanilino)-3-pyridin-2-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 70201144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).