ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate

C17H21ClF2N4O3 — CID 146286385

IUPACethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
SMILESCCCNc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)OCC)nn2CC)cn1
InChIInChI=1S/C17H21ClF2N4O3/c1-4-7-21-12-8-11(27-17(19)20)10(9-22-12)15-13(18)14(16(25)26-6-3)23-24(15)5-2/h8-9,17H,4-7H2,1-3H3,(H,21,22)
InChIKeyGIZVQESMJBNDCL-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.22
Rot. Bonds9

About ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate

ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 146286385) has the molecular formula C17H21ClF2N4O3 and a molecular weight of 402.83 g/mol. Its IUPAC name is ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
PubChem CID146286385
Molecular FormulaC17H21ClF2N4O3
Molecular Weight402.83 g/mol
Exact Mass402.13
IUPAC Nameethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
SMILESCCCNc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)OCC)nn2CC)cn1
InChIInChI=1S/C17H21ClF2N4O3/c1-4-7-21-12-8-11(27-17(19)20)10(9-22-12)15-13(18)14(16(25)26-6-3)23-24(15)5-2/h8-9,17H,4-7H2,1-3H3,(H,21,22)
InChIKeyGIZVQESMJBNDCL-UHFFFAOYSA-N
XLogP4.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 175085731
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287565
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
CID 146285897
ethyl 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146285918
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
CID 146287744
ethyl 5-(4-bromo-2-propan-2-yloxyphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287541
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
CID 146287612
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285876
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285878
4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 158169624

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate (CID 146286385) is ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate is CCCNc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)OCC)nn2CC)cn1.
What is the InChIKey of ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is GIZVQESMJBNDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N4O3/c1-4-7-21-12-8-11(27-17(19)20)10(9-22-12)15-13(18)14(16(25)26-6-3)23-24(15)5-2/h8-9,17H,4-7H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 402.83 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 146286385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).