[2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C23H23BrCl2N6O5 — CID 158903929

IUPAC[2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Cl
InChIInChI=1S/C23H23BrCl2N6O5/c1-13-6-7-16(15(25)9-13)29-22(34)19-18(24)20(26)32(30-19)12-37-23(35)31(3)21-14(5-4-8-28-21)11-36-17(33)10-27-2/h4-9,27H,10-12H2,1-3H3,(H,29,34)
InChIKeyKAXNETKKCMMXPY-UHFFFAOYSA-N
MW614.28 g/mol
LogP4.40
Rot. Bonds9

About [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158903929) has the molecular formula C23H23BrCl2N6O5 and a molecular weight of 614.28 g/mol. Its IUPAC name is [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID158903929
Molecular FormulaC23H23BrCl2N6O5
Molecular Weight614.28 g/mol
Exact Mass612.03
IUPAC Name[2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Cl
InChIInChI=1S/C23H23BrCl2N6O5/c1-13-6-7-16(15(25)9-13)29-22(34)19-18(24)20(26)32(30-19)12-37-23(35)31(3)21-14(5-4-8-28-21)11-36-17(33)10-27-2/h4-9,27H,10-12H2,1-3H3,(H,29,34)
InChIKeyKAXNETKKCMMXPY-UHFFFAOYSA-N
XLogP4.40
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.28
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158903929) is [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Cl.
What is the InChIKey of [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is KAXNETKKCMMXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrCl2N6O5/c1-13-6-7-16(15(25)9-13)29-22(34)19-18(24)20(26)32(30-19)12-37-23(35)31(3)21-14(5-4-8-28-21)11-36-17(33)10-27-2/h4-9,27H,10-12H2,1-3H3,(H,29,34).
What are the key properties of [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 614.28 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158903929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).