N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide

C26H22Cl2N6O3 — CID 126962648

IUPACN-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
SMILESNC1(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)COC1
InChIInChI=1S/C26H22Cl2N6O3/c27-19-11-20(28)18(10-17(19)21-8-4-5-9-30-21)24(35)32-23-12-22(25(36)31-13-26(29)14-37-15-26)33-34(23)16-6-2-1-3-7-16/h1-12H,13-15,29H2,(H,31,36)(H,32,35)
InChIKeyLPUVZYXXROMNGZ-UHFFFAOYSA-N
MW537.41 g/mol
LogP3.95
Rot. Bonds7

About N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide

N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962648) has the molecular formula C26H22Cl2N6O3 and a molecular weight of 537.41 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
PubChem CID126962648
Molecular FormulaC26H22Cl2N6O3
Molecular Weight537.41 g/mol
Exact Mass536.11
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
SMILESNC1(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)COC1
InChIInChI=1S/C26H22Cl2N6O3/c27-19-11-20(28)18(10-17(19)21-8-4-5-9-30-21)24(35)32-23-12-22(25(36)31-13-26(29)14-37-15-26)33-34(23)16-6-2-1-3-7-16/h1-12H,13-15,29H2,(H,31,36)(H,32,35)
InChIKeyLPUVZYXXROMNGZ-UHFFFAOYSA-N
XLogP3.95
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126962652
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide
CID 126963049
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide
CID 126963050
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-phenylpyrazole-3-carboxamide
CID 118497125
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 126962741
N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126962840
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrazin-2-ylmethyl)pyrazole-3-carboxamide
CID 126963097
2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
CID 118497020
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963182
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963152
5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(3-methyloxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 130211670

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (CID 126962648) is N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is NC1(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)COC1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is LPUVZYXXROMNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O3/c27-19-11-20(28)18(10-17(19)21-8-4-5-9-30-21)24(35)32-23-12-22(25(36)31-13-26(29)14-37-15-26)33-34(23)16-6-2-1-3-7-16/h1-12H,13-15,29H2,(H,31,36)(H,32,35).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 537.41 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).