propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

C22H21Cl2N5O4 — CID 50907543

IUPACpropan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(=O)OC(C)C)nn1-c1ncccc1Cl
InChIInChI=1S/C22H21Cl2N5O4/c1-11(2)33-22(32)16-10-17(29(28-16)19-15(24)6-5-7-26-19)21(31)27-18-12(3)8-13(23)9-14(18)20(30)25-4/h5-11H,1-4H3,(H,25,30)(H,27,31)
InChIKeyZPBYUJBUTHQJQX-UHFFFAOYSA-N
MW490.35 g/mol
LogP4.06
Rot. Bonds6

About propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 50907543) has the molecular formula C22H21Cl2N5O4 and a molecular weight of 490.35 g/mol. Its IUPAC name is propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID50907543
Molecular FormulaC22H21Cl2N5O4
Molecular Weight490.35 g/mol
Exact Mass489.10
IUPAC Namepropan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(=O)OC(C)C)nn1-c1ncccc1Cl
InChIInChI=1S/C22H21Cl2N5O4/c1-11(2)33-22(32)16-10-17(29(28-16)19-15(24)6-5-7-26-19)21(31)27-18-12(3)8-13(23)9-14(18)20(30)25-4/h5-11H,1-4H3,(H,25,30)(H,27,31)
InChIKeyZPBYUJBUTHQJQX-UHFFFAOYSA-N
XLogP4.06
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (CID 50907543) is propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(=O)OC(C)C)nn1-c1ncccc1Cl.
What is the InChIKey of propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is ZPBYUJBUTHQJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4/c1-11(2)33-22(32)16-10-17(29(28-16)19-15(24)6-5-7-26-19)21(31)27-18-12(3)8-13(23)9-14(18)20(30)25-4/h5-11H,1-4H3,(H,25,30)(H,27,31).
What are the key properties of propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 490.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50907543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).