[1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate

C23H22ClN5O4 — CID 50905206

IUPAC[1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc(C(=O)Nc2c(C)cccc2C(=O)NC2CC2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H22ClN5O4/c1-13-5-3-6-17(22(31)26-15-8-9-15)20(13)27-23(32)19-11-16(12-33-14(2)30)28-29(19)21-18(24)7-4-10-25-21/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyMKNOGUBQPBYTKZ-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.44
Rot. Bonds7

About [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate

[1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate (PubChem CID 50905206) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate
PubChem CID50905206
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name[1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc(C(=O)Nc2c(C)cccc2C(=O)NC2CC2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C23H22ClN5O4/c1-13-5-3-6-17(22(31)26-15-8-9-15)20(13)27-23(32)19-11-16(12-33-14(2)30)28-29(19)21-18(24)7-4-10-25-21/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyMKNOGUBQPBYTKZ-UHFFFAOYSA-N
XLogP3.44
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate (CID 50905206) is [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate is CC(=O)OCc1cc(C(=O)Nc2c(C)cccc2C(=O)NC2CC2)n(-c2ncccc2Cl)n1.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
The InChIKey is MKNOGUBQPBYTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-13-5-3-6-17(22(31)26-15-8-9-15)20(13)27-23(32)19-11-16(12-33-14(2)30)28-29(19)21-18(24)7-4-10-25-21/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate?
[1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate has a molecular weight of 467.91 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate is sourced from PubChem (CID 50905206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).