N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide

C22H21Cl2N5O4 — CID 150740262

IUPACN-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide
SMILESCONC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CC2COC2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H21Cl2N5O4/c1-12-6-14(23)8-16(21(30)28-32-2)19(12)26-22(31)18-9-15(7-13-10-33-11-13)27-29(18)20-17(24)4-3-5-25-20/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyJTRUVJDDLUKAJL-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.61
Rot. Bonds7

About N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide

N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide (PubChem CID 150740262) has the molecular formula C22H21Cl2N5O4 and a molecular weight of 490.35 g/mol. Its IUPAC name is N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide
PubChem CID150740262
Molecular FormulaC22H21Cl2N5O4
Molecular Weight490.35 g/mol
Exact Mass489.10
IUPAC NameN-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide
SMILESCONC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CC2COC2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H21Cl2N5O4/c1-12-6-14(23)8-16(21(30)28-32-2)19(12)26-22(31)18-9-15(7-13-10-33-11-13)27-29(18)20-17(24)4-3-5-25-20/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyJTRUVJDDLUKAJL-UHFFFAOYSA-N
XLogP3.61
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide
CID 139370621
5-N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 50907759
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxamide
CID 167452057
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide
CID 150730200
3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 88565649
3-(acetamidomethyl)-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 50905436
3-chloro-1-(3-chloro-2-pyridinyl)-N-[2-(methoxycarbamoyl)-6-methylphenyl]pyrazole-5-carboxamide
CID 141260277
ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907334
N-[4-chloro-2-[(2-cyclopropyl-2-oxoethyl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202356
N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71512324
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(2-chlorophenyl)triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 58507136

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide (CID 150740262) is N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide is CONC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CC2COC2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is JTRUVJDDLUKAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4/c1-12-6-14(23)8-16(21(30)28-32-2)19(12)26-22(31)18-9-15(7-13-10-33-11-13)27-29(18)20-17(24)4-3-5-25-20/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,26,31)(H,28,30).
What are the key properties of N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide?
N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 490.35 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 150740262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).