2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate

C23H31ClN6O5 — CID 57474417

IUPAC2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate
SMILESCOCCOC(=O)c1cc(C(=O)NC2CCN(C(C)C)CC2)n(CC(=O)Nc2ccc(Cl)cn2)n1
InChIInChI=1S/C23H31ClN6O5/c1-15(2)29-8-6-17(7-9-29)26-22(32)19-12-18(23(33)35-11-10-34-3)28-30(19)14-21(31)27-20-5-4-16(24)13-25-20/h4-5,12-13,15,17H,6-11,14H2,1-3H3,(H,26,32)(H,25,27,31)
InChIKeyVJUJGBBDKJIPPK-UHFFFAOYSA-N
MW506.99 g/mol
LogP1.98
Rot. Bonds10

About 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate

2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate (PubChem CID 57474417) has the molecular formula C23H31ClN6O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate
PubChem CID57474417
Molecular FormulaC23H31ClN6O5
Molecular Weight506.99 g/mol
Exact Mass506.20
IUPAC Name2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate
SMILESCOCCOC(=O)c1cc(C(=O)NC2CCN(C(C)C)CC2)n(CC(=O)Nc2ccc(Cl)cn2)n1
InChIInChI=1S/C23H31ClN6O5/c1-15(2)29-8-6-17(7-9-29)26-22(32)19-12-18(23(33)35-11-10-34-3)28-30(19)14-21(31)27-20-5-4-16(24)13-25-20/h4-5,12-13,15,17H,6-11,14H2,1-3H3,(H,26,32)(H,25,27,31)
InChIKeyVJUJGBBDKJIPPK-UHFFFAOYSA-N
XLogP1.98
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate (CID 57474417) is 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate is COCCOC(=O)c1cc(C(=O)NC2CCN(C(C)C)CC2)n(CC(=O)Nc2ccc(Cl)cn2)n1.
What is the InChIKey of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate?
The InChIKey is VJUJGBBDKJIPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O5/c1-15(2)29-8-6-17(7-9-29)26-22(32)19-12-18(23(33)35-11-10-34-3)28-30(19)14-21(31)27-20-5-4-16(24)13-25-20/h4-5,12-13,15,17H,6-11,14H2,1-3H3,(H,26,32)(H,25,27,31).
What are the key properties of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate?
2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 57474417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).