ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

C20H19Cl2N5O3 — CID 2740956

IUPACethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)Nc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C20H19Cl2N5O3/c1-4-30-19(28)16-11(2)26-27(12(16)3)18-15(9-6-10-23-18)25-20(29)24-14-8-5-7-13(21)17(14)22/h5-10H,4H2,1-3H3,(H2,24,25,29)
InChIKeyLQKYVMPGBFQMLH-UHFFFAOYSA-N
MW448.31 g/mol
LogP5.01
Rot. Bonds5

About ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2740956) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2740956
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC Nameethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)Nc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C20H19Cl2N5O3/c1-4-30-19(28)16-11(2)26-27(12(16)3)18-15(9-6-10-23-18)25-20(29)24-14-8-5-7-13(21)17(14)22/h5-10H,4H2,1-3H3,(H2,24,25,29)
InChIKeyLQKYVMPGBFQMLH-UHFFFAOYSA-N
XLogP5.01
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (CID 2740956) is ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)Nc2cccc(Cl)c2Cl)c1C.
What is the InChIKey of ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is LQKYVMPGBFQMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c1-4-30-19(28)16-11(2)26-27(12(16)3)18-15(9-6-10-23-18)25-20(29)24-14-8-5-7-13(21)17(14)22/h5-10H,4H2,1-3H3,(H2,24,25,29).
What are the key properties of ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 448.31 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2740956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).